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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:58 UTC

Update Date

2021-09-26 22:52:07 UTC

HMDB ID

HMDB0244404

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

Description

(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate, also known as 6-(3-(piperazin-1-yl)propanoyl)benzo(D)oxazol-2(3H)-one, belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review very few articles have been published on (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 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


  Mrv1652309102123342D          

 32 35  0  0  0  0            999 V2000
    4.2135   -1.7771    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
    3.4990   -3.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 C   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   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   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    0.6979    0.0000 C   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    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -7.5521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -5.0771    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END

HMDB0244404
     RDKit          3D
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.7524   -1.6054   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.4590   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.7480   -2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5090   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.9025   -1.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.1352   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.0364    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.9585    0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.7291    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.5212    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.4144    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.7407    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -0.8785    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -1.9944    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -2.1333   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -3.5426   -1.8947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -1.1084   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    0.0171   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    1.2745   -0.4519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    0.1233    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    2.1599   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.6725   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.3533   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    0.8239   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    0.9004    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -0.2415    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711   -0.5175    2.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415   -1.8330    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630   -2.4413    3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -2.3581    1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836   -1.4435    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.4923   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.5226   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.4037   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.8786   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.4834   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -1.1524   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -0.2474   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.9354    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.3972    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.0178    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.6956    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.8017    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928   -1.1978   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    1.0217    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.7612    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    2.7392   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.1652   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    2.5916   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    1.7369   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.8474    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772    0.2126    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -2.4322   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 22  5  1  0
 32 23  1  0
 20 13  1  0
 31 26  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 32 53  1  0
M  END


  Mrv1652309102123342D          

 32 35  0  0  0  0            999 V2000
    4.2135   -1.7771    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
    3.4990   -3.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.7771    0.0000 C   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   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   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    0.6979    0.0000 C   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    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -7.5521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -5.0771    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244404

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(COC(=O)N2CCN(CCC(=O)C3=CC4=C(NC(=O)O4)C=C3)CC2)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)

> <INCHI_KEY>
JMSUDQYHPSNBSN-UHFFFAOYSA-N

> <FORMULA>
C22H21Cl2N3O5

> <MOLECULAR_WEIGHT>
478.33

> <EXACT_MASS>
477.0858262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
48.2778012816651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.6436528846666665

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.718359647949569

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.332748309388153

> <JCHEM_PKA_STRONGEST_BASIC>
5.952397112942969

> <JCHEM_POLAR_SURFACE_AREA>
88.17999999999999

> <JCHEM_REFRACTIVITY>
120.96249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244404
     RDKit          3D
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.7524   -1.6054   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.4590   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.7480   -2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5090   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.9025   -1.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.1352   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.0364    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.9585    0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.7291    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.5212    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.4144    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.7407    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -0.8785    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -1.9944    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -2.1333   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -3.5426   -1.8947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -1.1084   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    0.0171   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    1.2745   -0.4519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    0.1233    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    2.1599   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.6725   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.3533   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    0.8239   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    0.9004    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -0.2415    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711   -0.5175    2.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415   -1.8330    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630   -2.4413    3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -2.3581    1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836   -1.4435    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.4923   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.5226   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.4037   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.8786   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.4834   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -1.1524   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -0.2474   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.9354    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.3972    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.0178    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.6956    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.8017    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928   -1.1978   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    1.0217    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.7612    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    2.7392   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.1652   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    2.5916   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    1.7369   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.8474    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772    0.2126    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -2.4322   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 22  5  1  0
 32 23  1  0
 20 13  1  0
 31 26  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 32 53  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865  -4.857   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.531  -5.627   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.198  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198  -3.317   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.531  -2.547   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.531   2.073   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.531  -7.167   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.865  -7.937   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.198  -7.937   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.198  -9.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.531 -10.247   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.865  -9.477   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.199 -10.247   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.199 -11.787   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.865 -12.557   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.531 -11.787   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       7.865 -14.097   0.000  0.00  0.00          Cl+0
HETATM   32 Cl   UNK     0      10.533  -9.477   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0244404
HETATM    1  O1  UNL     1      -2.752  -1.605  -2.068  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.236  -0.459  -1.849  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.804   0.748  -2.564  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.771   1.509  -1.824  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.548   0.902  -1.518  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.491  -0.135  -0.581  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.518   0.036   0.515  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.553   0.958   0.238  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.869   0.729   0.680  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.824   1.521   0.462  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.158  -0.414   1.391  1.00  0.00           O  
HETATM   12  C7  UNL     1       4.420  -0.741   1.874  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.475  -0.878   0.873  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.577  -1.994   0.078  1.00  0.00           C  
HETATM   15  C10 UNL     1       6.583  -2.133  -0.875  1.00  0.00           C  
HETATM   16 CL1  UNL     1       6.729  -3.543  -1.895  1.00  0.00          CL  
HETATM   17  C11 UNL     1       7.489  -1.108  -1.004  1.00  0.00           C  
HETATM   18  C12 UNL     1       7.404   0.017  -0.217  1.00  0.00           C  
HETATM   19 CL2  UNL     1       8.605   1.274  -0.452  1.00  0.00          CL  
HETATM   20  C13 UNL     1       6.403   0.123   0.712  1.00  0.00           C  
HETATM   21  C14 UNL     1       1.279   2.160  -0.513  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.601   1.673  -1.791  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.275  -0.353  -0.829  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.886   0.824  -0.481  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.884   0.900   0.502  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.282  -0.241   1.159  1.00  0.00           C  
HETATM   27  N3  UNL     1      -7.171  -0.517   2.112  1.00  0.00           N  
HETATM   28  C20 UNL     1      -7.141  -1.833   2.379  1.00  0.00           C  
HETATM   29  O4  UNL     1      -7.863  -2.441   3.240  1.00  0.00           O  
HETATM   30  O5  UNL     1      -6.243  -2.358   1.597  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.684  -1.444   0.830  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.709  -1.492  -0.136  1.00  0.00           C  
HETATM   33  H1  UNL     1      -2.505   0.523  -3.624  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.695   1.404  -2.697  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.226   1.879  -0.857  1.00  0.00           H  
HETATM   36  H4  UNL     1      -1.537   2.483  -2.356  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.280  -1.152  -1.026  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.478  -0.247  -0.085  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.968  -0.935   0.819  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.012   0.397   1.461  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.704   0.018   2.661  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.299  -1.696   2.468  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.869  -2.802   0.175  1.00  0.00           H  
HETATM   44  H12 UNL     1       8.293  -1.198  -1.751  1.00  0.00           H  
HETATM   45  H13 UNL     1       6.369   1.022   1.315  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.567   2.761   0.093  1.00  0.00           H  
HETATM   47  H15 UNL     1       2.176   2.739  -0.759  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.378   1.165  -2.393  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.310   2.592  -2.340  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.603   1.737  -0.969  1.00  0.00           H  
HETATM   51  H19 UNL     1      -6.341   1.847   0.746  1.00  0.00           H  
HETATM   52  H20 UNL     1      -7.777   0.213   2.556  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.249  -2.432  -0.383  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   22
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   21
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   41   42
CONECT   13   14   14   20
CONECT   14   15   43
CONECT   15   16   17   17
CONECT   17   18   44
CONECT   18   19   20   20
CONECT   20   45
CONECT   21   22   46   47
CONECT   22   48   49
CONECT   23   24   24   32
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27   31
CONECT   27   28   52
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   32   32
CONECT   32   53
END

HMDB0244404
     RDKit          3D
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -2.7524   -1.6054   -2.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -0.4590   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8042    0.7480   -2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707    1.5090   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.9025   -1.5184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.1352   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    0.0364    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.9585    0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.7291    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.5212    0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -0.4144    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195   -0.7407    1.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -0.8785    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -1.9944    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -2.1333   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -3.5426   -1.8947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -1.1084   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    0.0171   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6049    1.2745   -0.4519 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4027    0.1233    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792    2.1599   -0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.6725   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2748   -0.3533   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    0.8239   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8837    0.9004    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2816   -0.2415    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1711   -0.5175    2.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1415   -1.8330    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8630   -2.4413    3.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -2.3581    1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836   -1.4435    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.4923   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.5226   -3.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6948    1.4037   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    1.8786   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.4834   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -1.1524   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -0.2474   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.9354    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.3972    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.0178    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -1.6956    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.8017    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928   -1.1978   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    1.0217    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.7612    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    2.7392   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    1.1652   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    2.5916   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    1.7369   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.8474    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7772    0.2126    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495   -2.4322   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  8 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 22  5  1  0
 32 23  1  0
 20 13  1  0
 31 26  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 32 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylic acid	Generator
6-(3-(Piperazin-1-yl)propanoyl)benzo(D)oxazol-2(3H)-one	HMDB

Chemical Formula

C₂₂H₂₁Cl₂N₃O₅

Average Molecular Weight

478.33

Monoisotopic Molecular Weight

477.0858262

IUPAC Name

(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

Traditional Name

(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

CAS Registry Number

Not Available

SMILES

ClC1=CC(COC(=O)N2CCN(CCC(=O)C3=CC4=C(NC(=O)O4)C=C3)CC2)=CC(Cl)=C1

InChI Identifier

InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)

InChI Key

JMSUDQYHPSNBSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Benzoxazolones

Direct Parent

Benzoxazolones

Alternative Parents

Substituents

Benzyloxycarbonyl
Benzoxazolone
Piperazine-1-carboxylic acid
1,3-dichlorobenzene
Aryl alkyl ketone
Aryl ketone
Chlorobenzene
Halobenzene
N-alkylpiperazine
Beta-aminoketone
Aryl chloride
Aryl halide
Piperazine
Benzenoid
1,4-diazinane
Monocyclic benzene moiety
Heteroaromatic compound
Carbamic acid ester
Oxazole
Azole
Tertiary aliphatic amine
Ketone
Tertiary amine
Azacycle
Oxacycle
Amine
Organohalogen compound
Carbonyl group
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen 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)

Source

Exogenous

Exogenous (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	3.48	ALOGPS
logP	3.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	5.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.96 m³·mol⁻¹	ChemAxon
Polarizability	48.28 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.684	30932474
DeepCCS	[M-H]-	223.326	30932474
DeepCCS	[M-2H]-	256.398	30932474
DeepCCS	[M+Na]+	232.699	30932474
AllCCS	[M+H]+	204.5	32859911
AllCCS	[M+H-H2O]+	202.5	32859911
AllCCS	[M+NH4]+	206.4	32859911
AllCCS	[M+Na]+	206.9	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	199.1	32859911
AllCCS	[M+HCOO]-	199.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.95 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0367 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1822.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	183.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	138.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	570.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	610.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1175.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	501.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1617.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	190.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	67.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate	ClC1=CC(COC(=O)N2CCN(CCC(=O)C3=CC4=C(NC(=O)O4)C=C3)CC2)=CC(Cl)=C1	4875.4	Standard polar	33892256
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate	ClC1=CC(COC(=O)N2CCN(CCC(=O)C3=CC4=C(NC(=O)O4)C=C3)CC2)=CC(Cl)=C1	3664.9	Standard non polar	33892256
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate	ClC1=CC(COC(=O)N2CCN(CCC(=O)C3=CC4=C(NC(=O)O4)C=C3)CC2)=CC(Cl)=C1	4473.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate,1TMS,isomer #1	C[Si](C)(C)N1C(=O)OC2=CC(C(=O)CCN3CCN(C(=O)OCC4=CC(Cl)=CC(Cl)=C4)CC3)=CC=C21	3987.5	Semi standard non polar	33892256
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate,1TMS,isomer #1	C[Si](C)(C)N1C(=O)OC2=CC(C(=O)CCN3CCN(C(=O)OCC4=CC(Cl)=CC(Cl)=C4)CC3)=CC=C21	3741.0	Standard non polar	33892256
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate,1TMS,isomer #1	C[Si](C)(C)N1C(=O)OC2=CC(C(=O)CCN3CCN(C(=O)OCC4=CC(Cl)=CC(Cl)=C4)CC3)=CC=C21	5278.4	Standard polar	33892256
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)OC2=CC(C(=O)CCN3CCN(C(=O)OCC4=CC(Cl)=CC(Cl)=C4)CC3)=CC=C21	4151.4	Semi standard non polar	33892256
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)OC2=CC(C(=O)CCN3CCN(C(=O)OCC4=CC(Cl)=CC(Cl)=C4)CC3)=CC=C21	3961.5	Standard non polar	33892256
(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)OC2=CC(C(=O)CCN3CCN(C(=O)OCC4=CC(Cl)=CC(Cl)=C4)CC3)=CC=C21	5205.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1941000000-85c7209b5de0e6f86941	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 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 - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 10V, Positive-QTOF	splash10-0pb9-3905200000-bdc59cf5cf3140e9a1bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 20V, Positive-QTOF	splash10-0pdl-0903300000-40776366ff90a542a4e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 40V, Positive-QTOF	splash10-0a4l-0910000000-964c9f77f40c81feb34e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 10V, Negative-QTOF	splash10-004i-0000900000-fd93f6af1fdbb734f663	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 20V, Negative-QTOF	splash10-05cr-5963700000-daee03b5e0e3d54f734d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate 40V, Negative-QTOF	splash10-0043-4930100000-5e62c6e07ebbd3666961	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

28537404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25265312

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 (3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate (HMDB0244404)

MOL for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

3D MOL for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

3D SDF for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

3D-SDF for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

PDB for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

3D PDB for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

SMILES for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

INCHI for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

Structure for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

3D Structure for HMDB0244404 ((3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra