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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:35:50 UTC

Update Date

2021-09-26 23:00:48 UTC

HMDB ID

HMDB0249744

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate

Description

Cdri 81-470, also known as compound 81-470, belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety. Based on a literature review very few articles have been published on Cdri 81-470. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl n-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1h-benzimidazol-2-yl]carbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112108362D          

 29 32  0  0  0  0            999 V2000
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

HMDB0249744
     RDKit          3D
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl...
 50 53  0  0  0  0  0  0  0  0999 V2000
    9.4647    0.0563   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394   -0.3633   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.3092    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485   -1.7703    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -1.7534    1.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.2300    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.3084   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -0.0400   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.8050   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.8529   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.0973   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.1410    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.1540   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    2.1144   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    1.0858   -0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.1191   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.6265   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    0.6669   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    0.0975   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.7699    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9226   -1.3264    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364   -0.9881   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114   -0.1173   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    0.3744   -1.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.3974    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.0071    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.7602    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.8367    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.5630    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643   -0.8067   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    0.6919   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.7236   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -2.4697    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.4321   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.5411   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.6707    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.9980    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    2.5187   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    2.4994   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.1885   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662   -1.0220    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3723   -2.0086    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5028   -1.3920   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4040    0.1489   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -0.4121    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    1.3630    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.2261    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.9287    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.3683    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -2.2454    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 29  6  1  0
 28  8  1  0
 26 15  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
M  END


  Mrv1652309112108362D          

 29 32  0  0  0  0            999 V2000
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249744

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=C(NC(=O)N1CCN(CC1)C1=CC=CC=N1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O3/c1-29-19(28)24-17-22-14-6-5-13(12-15(14)23-17)21-18(27)26-10-8-25(9-11-26)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H,21,27)(H2,22,23,24,28)

> <INCHI_KEY>
JEGRFXZWEUCCHQ-UHFFFAOYSA-N

> <FORMULA>
C19H21N7O3

> <MOLECULAR_WEIGHT>
395.423

> <EXACT_MASS>
395.170587564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.174639839892706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-(6-{[4-(pyridin-2-yl)piperazine-1-carbonyl]amino}-1H-1,3-benzodiazol-2-yl)carbamate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.2672973633333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.168845675120785

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.470169288784444

> <JCHEM_PKA_STRONGEST_BASIC>
6.424506066564618

> <JCHEM_POLAR_SURFACE_AREA>
115.47999999999998

> <JCHEM_REFRACTIVITY>
108.96669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{5-[4-(pyridin-2-yl)piperazine-1-carbonylamino]-3H-1,3-benzodiazol-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249744
     RDKit          3D
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl...
 50 53  0  0  0  0  0  0  0  0999 V2000
    9.4647    0.0563   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394   -0.3633   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.3092    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485   -1.7703    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -1.7534    1.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.2300    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.3084   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -0.0400   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.8050   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.8529   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.0973   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.1410    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.1540   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    2.1144   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    1.0858   -0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.1191   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.6265   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    0.6669   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    0.0975   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.7699    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9226   -1.3264    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364   -0.9881   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114   -0.1173   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    0.3744   -1.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.3974    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.0071    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.7602    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.8367    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.5630    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643   -0.8067   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    0.6919   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.7236   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -2.4697    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.4321   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.5411   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.6707    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.9980    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    2.5187   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    2.4994   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.1885   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662   -1.0220    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3723   -2.0086    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5028   -1.3920   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4040    0.1489   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -0.4121    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    1.3630    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.2261    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.9287    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.3683    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -2.2454    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 29  6  1  0
 28  8  1  0
 26 15  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.793  -3.970   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.023  -2.637   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.713  -3.970   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.713  -1.303   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.198   1.777   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.864   2.547   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.531   2.547   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.865   4.857   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.199   4.087   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.199   2.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.533   4.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.533   6.397   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.866   7.167   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.200   6.397   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.200   4.857   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      11.866   4.087   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0249744
HETATM    1  C1  UNL     1       9.465   0.056  -1.044  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.239  -0.363  -0.429  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.334  -1.309   0.568  1.00  0.00           C  
HETATM    4  O2  UNL     1       9.448  -1.770   0.908  1.00  0.00           O  
HETATM    5  N1  UNL     1       7.145  -1.753   1.204  1.00  0.00           N  
HETATM    6  C3  UNL     1       5.861  -1.230   0.820  1.00  0.00           C  
HETATM    7  N2  UNL     1       5.678  -0.308  -0.139  1.00  0.00           N  
HETATM    8  C4  UNL     1       4.352  -0.040  -0.245  1.00  0.00           C  
HETATM    9  C5  UNL     1       3.654   0.805  -1.053  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.266   0.853  -0.915  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.583   0.097  -0.014  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.191   0.141   0.155  1.00  0.00           N  
HETATM   13  C8  UNL     1      -0.646   1.154  -0.345  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.188   2.114  -0.989  1.00  0.00           O  
HETATM   15  N4  UNL     1      -2.071   1.086  -0.111  1.00  0.00           N  
HETATM   16  C9  UNL     1      -2.909   2.119  -0.628  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.283   1.626  -1.013  1.00  0.00           C  
HETATM   18  N5  UNL     1      -4.799   0.667  -0.015  1.00  0.00           N  
HETATM   19  C11 UNL     1      -6.051   0.098  -0.278  1.00  0.00           C  
HETATM   20  C12 UNL     1      -6.668  -0.770   0.587  1.00  0.00           C  
HETATM   21  C13 UNL     1      -7.923  -1.326   0.295  1.00  0.00           C  
HETATM   22  C14 UNL     1      -8.536  -0.988  -0.887  1.00  0.00           C  
HETATM   23  C15 UNL     1      -7.911  -0.117  -1.750  1.00  0.00           C  
HETATM   24  N6  UNL     1      -6.728   0.374  -1.417  1.00  0.00           N  
HETATM   25  C16 UNL     1      -3.994   0.397   1.126  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.597  -0.007   0.625  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.349  -0.760   0.797  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.707  -0.837   0.694  1.00  0.00           C  
HETATM   29  N7  UNL     1       4.668  -1.563   1.338  1.00  0.00           N  
HETATM   30  H1  UNL     1      10.064  -0.807  -1.368  1.00  0.00           H  
HETATM   31  H2  UNL     1       9.990   0.692  -0.302  1.00  0.00           H  
HETATM   32  H3  UNL     1       9.245   0.724  -1.913  1.00  0.00           H  
HETATM   33  H4  UNL     1       7.204  -2.470   1.960  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.128   1.432  -1.787  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.772   1.541  -1.604  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.250  -0.671   0.710  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.991   2.998   0.075  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.432   2.519  -1.550  1.00  0.00           H  
HETATM   39  H10 UNL     1      -4.970   2.499  -0.973  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.326   1.189  -2.012  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.166  -1.022   1.515  1.00  0.00           H  
HETATM   42  H13 UNL     1      -8.372  -2.009   1.010  1.00  0.00           H  
HETATM   43  H14 UNL     1      -9.503  -1.392  -1.155  1.00  0.00           H  
HETATM   44  H15 UNL     1      -8.404   0.149  -2.689  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.297  -0.412   1.780  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.832   1.363   1.654  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.032  -0.226   1.576  1.00  0.00           H  
HETATM   48  H19 UNL     1      -2.762  -0.929   0.031  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.836  -1.368   1.517  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.463  -2.245   2.095  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   33
CONECT    6    7    7   29
CONECT    7    8
CONECT    8    9    9   28
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   27
CONECT   12   13   36
CONECT   13   14   14   15
CONECT   15   16   26
CONECT   16   17   37   38
CONECT   17   18   39   40
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   25   26   45   46
CONECT   26   47   48
CONECT   27   28   28   49
CONECT   28   29
CONECT   29   50
END

HMDB0249744
     RDKit          3D
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl...
 50 53  0  0  0  0  0  0  0  0999 V2000
    9.4647    0.0563   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394   -0.3633   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.3092    0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4485   -1.7703    0.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451   -1.7534    1.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -1.2300    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.3084   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -0.0400   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.8050   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.8529   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.0973   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911    0.1410    0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    1.1540   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    2.1144   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    1.0858   -0.1112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    2.1191   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.6265   -1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993    0.6669   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0506    0.0975   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.7699    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9226   -1.3264    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364   -0.9881   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9114   -0.1173   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    0.3744   -1.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.3974    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -0.0071    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.7602    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.8367    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.5630    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0643   -0.8067   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    0.6919   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.7236   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -2.4697    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.4321   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.5411   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -0.6707    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    2.9980    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    2.5187   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698    2.4994   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    1.1885   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662   -1.0220    1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3723   -2.0086    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5028   -1.3920   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4040    0.1489   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966   -0.4121    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    1.3630    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.2261    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.9287    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -1.3683    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -2.2454    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  1  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 29  6  1  0
 28  8  1  0
 26 15  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5(6)-(4-(2-Pyridylpiperazino)carbamoyl)benzimidazole-2-carbamate methyl ester	MeSH
Compound 81-470	MeSH
Methyl 5(6)-4-2-pyridyl piperazino carbamoyl benzimidazole-2-carbamate	MeSH
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamic acid	Generator

Chemical Formula

C₁₉H₂₁N₇O₃

Average Molecular Weight

395.423

Monoisotopic Molecular Weight

395.170587564

IUPAC Name

methyl N-(6-{[4-(pyridin-2-yl)piperazine-1-carbonyl]amino}-1H-1,3-benzodiazol-2-yl)carbamate

Traditional Name

methyl N-{5-[4-(pyridin-2-yl)piperazine-1-carbonylamino]-3H-1,3-benzodiazol-2-yl}carbamate

CAS Registry Number

Not Available

SMILES

COC(=O)NC1=NC2=C(N1)C=C(NC(=O)N1CCN(CC1)C1=CC=CC=N1)C=C2

InChI Identifier

InChI=1S/C19H21N7O3/c1-29-19(28)24-17-22-14-6-5-13(12-15(14)23-17)21-18(27)26-10-8-25(9-11-26)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H,21,27)(H2,22,23,24,28)

InChI Key

JEGRFXZWEUCCHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

2-benzimidazolylcarbamic acid esters

Direct Parent

2-benzimidazolylcarbamic acid esters

Alternative Parents

Substituents

2-benzimidazolylcarbamic acid ester
N-arylpiperazine
Pyridinylpiperazine
Piperazine-1-carboxamide
Dialkylarylamine
Aminopyridine
1,4-diazinane
Piperazine
Imidolactam
Benzenoid
Pyridine
Azole
Imidazole
Heteroaromatic compound
Carbamic acid ester
Carbonic acid derivative
Urea
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.51	ALOGPS
logP	2.27	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	6.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.97 m³·mol⁻¹	ChemAxon
Polarizability	41.17 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.117	30932474
DeepCCS	[M-H]-	186.759	30932474
DeepCCS	[M-2H]-	220.541	30932474
DeepCCS	[M+Na]+	195.769	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.4	32859911
AllCCS	[M+NH4]+	195.2	32859911
AllCCS	[M+Na]+	195.9	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate	COC(=O)NC1=NC2=C(N1)C=C(NC(=O)N1CCN(CC1)C1=CC=CC=N1)C=C2	4739.0	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate	COC(=O)NC1=NC2=C(N1)C=C(NC(=O)N1CCN(CC1)C1=CC=CC=N1)C=C2	3416.1	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate	COC(=O)NC1=NC2=C(N1)C=C(NC(=O)N1CCN(CC1)C1=CC=CC=N1)C=C2	4391.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2[NH]1)[Si](C)(C)C	3831.5	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2[NH]1)[Si](C)(C)C	3401.9	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2[NH]1)[Si](C)(C)C	5612.0	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #2	COC(=O)NC1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C	3934.0	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #2	COC(=O)NC1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C	3451.0	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #2	COC(=O)NC1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C	5715.1	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2[NH]1	3810.8	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2[NH]1	3362.1	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2[NH]1	5541.1	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2[NH]1)[Si](C)(C)C	3567.0	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2[NH]1)[Si](C)(C)C	3266.6	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2[NH]1)[Si](C)(C)C	5023.1	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #2	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C)[Si](C)(C)C	3781.5	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #2	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C)[Si](C)(C)C	3410.5	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #2	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C)[Si](C)(C)C	5251.2	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2N1[Si](C)(C)C	3703.9	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2N1[Si](C)(C)C	3352.5	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2N1[Si](C)(C)C	5134.7	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,3TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2N1[Si](C)(C)C)[Si](C)(C)C	3625.5	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,3TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2N1[Si](C)(C)C)[Si](C)(C)C	3336.2	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,3TMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C)C=C2N1[Si](C)(C)C)[Si](C)(C)C	4630.9	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2[NH]1)[Si](C)(C)C(C)(C)C	4005.8	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2[NH]1)[Si](C)(C)C(C)(C)C	3638.1	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2[NH]1)[Si](C)(C)C(C)(C)C	5545.1	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #2	COC(=O)NC1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C(C)(C)C	4119.2	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #2	COC(=O)NC1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C(C)(C)C	3703.5	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #2	COC(=O)NC1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C(C)(C)C	5646.7	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2[NH]1	4007.3	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2[NH]1	3561.3	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,1TBDMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2[NH]1	5503.0	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2[NH]1)[Si](C)(C)C(C)(C)C	3938.4	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2[NH]1)[Si](C)(C)C(C)(C)C	3690.8	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2[NH]1)[Si](C)(C)C(C)(C)C	4962.4	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #2	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4102.1	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #2	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3874.6	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #2	COC(=O)N(C1=NC2=CC=C(NC(=O)N3CCN(C4=CC=CC=N4)CC3)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5141.4	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	4056.0	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	3774.1	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,2TBDMS,isomer #3	COC(=O)NC1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C	5063.9	Standard polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,3TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4102.3	Semi standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,3TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3962.3	Standard non polar	33892256
Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate,3TBDMS,isomer #1	COC(=O)N(C1=NC2=CC=C(N(C(=O)N3CCN(C4=CC=CC=N4)CC3)[Si](C)(C)C(C)(C)C)C=C2N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4686.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r5-0793000000-a2e0d58bbd39b1659ef8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate 10V, Positive-QTOF	splash10-0002-0009000000-8508dfcc5e0b38338a17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate 20V, Positive-QTOF	splash10-03di-0629000000-bf548542b83f37c34dcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate 40V, Positive-QTOF	splash10-00di-1911000000-63b7c59f669498b9c196	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate 10V, Negative-QTOF	splash10-03di-0609000000-cb82630c2c26f492d09d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate 20V, Negative-QTOF	splash10-03di-0319000000-1485cb1f7373c7396b0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate 40V, Negative-QTOF	splash10-0230-1925000000-514376e169444954b5c2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

129162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146439

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate (HMDB0249744)

MOL for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

3D MOL for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

3D SDF for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

3D-SDF for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

PDB for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

3D PDB for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

SMILES for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

INCHI for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

Structure for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

3D Structure for HMDB0249744 (Methyl N-[6-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]-1H-benzimidazol-2-yl]carbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra