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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:23:40 UTC

Update Date

2021-09-26 23:05:06 UTC

HMDB ID

HMDB0252483

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone

Description

[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group. Based on a literature review very few articles have been published on [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). [4,5-bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 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


  Mrv1652309112112232D          

 30 33  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -5.9305    0.0000 C   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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  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
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0252483
     RDKit          3D
[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.1768    6.0476    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    4.9855    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    4.0347   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    4.1186    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    3.1507    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.0961   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    1.0517   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.3288   -0.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.3778   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.5054   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.6422   -1.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -0.6099   -1.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.9143   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -2.8864   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.4752   -0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.5128    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531   -1.2108   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.4883   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.0070   -0.3546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.2771   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.8520    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -0.4773    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.0383    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.9633    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401   -2.5294    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -3.4728    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -2.3332   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -1.7695   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.0288   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.9876   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    6.5344    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    6.7699    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    5.6318    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    4.9514    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    3.2326    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -2.1858   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -1.9562    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -3.8995   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -2.9773   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8836    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -3.5624    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -2.0858    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -0.5942    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178   -1.3237   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.9408   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.5784   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.2450    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.7624    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -4.4066    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -3.0604   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -3.7503    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -3.0614   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -2.1165   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.1890   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    2.8962   -1.5280 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 20  7  2  0
 28 21  1  0
 18 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
M  END


  Mrv1652309112112232D          

 30 33  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -5.9305    0.0000 C   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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  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
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252483

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(N=C(S1)C(=O)N1CCN(C)CC1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3

> <INCHI_KEY>
UBHKJRYGKOSQDJ-UHFFFAOYSA-N

> <FORMULA>
C23H25N3O3S

> <MOLECULAR_WEIGHT>
423.53

> <EXACT_MASS>
423.161662851

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.08508019472424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4,5-bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.5163600933333345

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.193733396281307

> <JCHEM_POLAR_SURFACE_AREA>
54.900000000000006

> <JCHEM_REFRACTIVITY>
118.27640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4,5-bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252483
     RDKit          3D
[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.1768    6.0476    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    4.9855    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    4.0347   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    4.1186    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    3.1507    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.0961   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    1.0517   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.3288   -0.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.3778   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.5054   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.6422   -1.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -0.6099   -1.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.9143   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -2.8864   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.4752   -0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.5128    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531   -1.2108   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.4883   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.0070   -0.3546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.2771   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.8520    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -0.4773    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.0383    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.9633    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401   -2.5294    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -3.4728    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -2.3332   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -1.7695   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.0288   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.9876   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    6.5344    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    6.7699    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    5.6318    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    4.9514    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    3.2326    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -2.1858   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -1.9562    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -3.8995   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -2.9773   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8836    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -3.5624    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -2.0858    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -0.5942    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178   -1.3237   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.9408   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.5784   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.2450    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.7624    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -4.4066    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -3.0604   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -3.7503    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -3.0614   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -2.1165   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.1890   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    2.8962   -1.5280 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
  6 29  1  0
 29 30  2  0
 30  3  1  0
 20  7  2  0
 28 21  1  0
 18 12  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.580  -3.215   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       0.088  -3.215   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.431 -11.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.098 -11.070   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23   12   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0252483
HETATM    1  C1  UNL     1      -4.177   6.048   0.967  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.331   4.986   0.060  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.326   4.035  -0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.178   4.119   0.765  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.203   3.151   0.646  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.314   2.096  -0.229  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.246   1.052  -0.349  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.974   1.329  -0.719  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.877   0.378  -0.809  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.300   0.505  -1.211  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.732   1.642  -1.509  1.00  0.00           O  
HETATM   12  N2  UNL     1       4.127  -0.610  -1.254  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.619  -1.914  -0.907  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.774  -2.886  -1.033  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.925  -2.475  -0.287  1.00  0.00           N  
HETATM   16  C11 UNL     1       5.745  -2.513   1.139  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.453  -1.211  -0.718  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.508  -0.488  -1.646  1.00  0.00           C  
HETATM   19  S1  UNL     1       0.997  -1.007  -0.355  1.00  0.00           S  
HETATM   20  C14 UNL     1      -0.525  -0.277  -0.064  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.790  -0.852   0.365  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.347  -0.477   1.554  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.568  -1.038   1.959  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.224  -1.963   1.184  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.440  -2.529   1.575  1.00  0.00           O  
HETATM   26  C19 UNL     1      -6.081  -3.473   0.755  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.644  -2.333  -0.022  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.423  -1.769  -0.423  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.452   2.029  -1.002  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.452   2.988  -0.906  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.206   6.534   0.761  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.022   6.770   0.850  1.00  0.00           H  
HETATM   33  H3  UNL     1      -4.200   5.632   1.985  1.00  0.00           H  
HETATM   34  H4  UNL     1      -2.118   4.951   1.438  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.332   3.233   1.261  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.854  -2.186  -1.634  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.299  -1.956   0.155  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.473  -3.900  -0.661  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.089  -2.977  -2.102  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.887  -1.884   1.438  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.601  -3.562   1.484  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.652  -2.086   1.611  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.652  -0.594   0.173  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.418  -1.324  -1.271  1.00  0.00           H  
HETATM   45  H15 UNL     1       5.583  -0.941  -2.671  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.840   0.578  -1.710  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.881   0.245   2.209  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.032  -0.762   2.891  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.511  -4.407   0.625  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.225  -3.060  -0.286  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.063  -3.750   1.178  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.166  -3.061  -0.626  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.045  -2.117  -1.377  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.534   1.189  -1.695  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.323   2.896  -1.528  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   29
CONECT    7    8   20   20
CONECT    8    9    9
CONECT    9   10   19
CONECT   10   11   11   12
CONECT   12   13   18
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   17
CONECT   16   40   41   42
CONECT   17   18   43   44
CONECT   18   45   46
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   27
CONECT   25   26
CONECT   26   49   50   51
CONECT   27   28   28   52
CONECT   28   53
CONECT   29   30   30   54
CONECT   30   55
END

HMDB0252483
     RDKit          3D
[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.1768    6.0476    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307    4.9855    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256    4.0347   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    4.1186    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    3.1507    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.0961   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    1.0517   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    1.3288   -0.7186 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.3778   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    0.5054   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.6422   -1.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -0.6099   -1.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.9143   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -2.8864   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9246   -2.4752   -0.2875 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.5128    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531   -1.2108   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -0.4883   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -1.0070   -0.3546 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.2771   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.8520    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472   -0.4773    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.0383    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2243   -1.9633    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401   -2.5294    1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811   -3.4728    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -2.3332   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -1.7695   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    2.0288   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    2.9876   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    6.5344    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0219    6.7699    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    5.6318    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    4.9514    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    3.2326    1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -2.1858   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -1.9562    0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -3.8995   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -2.9773   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8836    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007   -3.5624    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -2.0858    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -0.5942    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4178   -1.3237   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.9408   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.5784   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    0.2450    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.7624    2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5111   -4.4066    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -3.0604   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -3.7503    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -3.0614   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -2.1165   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.1890   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    2.8962   -1.5280 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
  4  5  1  0
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  6  7  1  0
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  9 19  1  0
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  6 29  1  0
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  1 33  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-((4,5-Bis(4-methoxyphenyl)-2-thiazoyl)carbonyl)-4-methylpiperazine	MeSH

Chemical Formula

C₂₃H₂₅N₃O₃S

Average Molecular Weight

423.53

Monoisotopic Molecular Weight

423.161662851

IUPAC Name

1-[4,5-bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine

Traditional Name

1-[4,5-bis(4-methoxyphenyl)-1,3-thiazole-2-carbonyl]-4-methylpiperazine

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(N=C(S1)C(=O)N1CCN(C)CC1)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3

InChI Key

UBHKJRYGKOSQDJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

Thiazolecarboxamides

Alternative Parents

Substituents

2-heteroaryl carboxamide
2,4,5-trisubstituted 1,3-thiazole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Thiazolecarboxamide
Alkyl aryl ether
N-alkylpiperazine
N-methylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Tertiary amine
Carboxamide group
Amino acid or derivatives
Tertiary aliphatic amine
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.74	ALOGPS
logP	3.52	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	6.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	54.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.28 m³·mol⁻¹	ChemAxon
Polarizability	47.09 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]+	202.761	30932474
DeepCCS	[M-H]-	200.403	30932474
DeepCCS	[M-2H]-	234.032	30932474
DeepCCS	[M+Na]+	209.188	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	203.5	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	203.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone	COC1=CC=C(C=C1)C1=C(N=C(S1)C(=O)N1CCN(C)CC1)C1=CC=C(OC)C=C1	4191.3	Standard polar	33892256
[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone	COC1=CC=C(C=C1)C1=C(N=C(S1)C(=O)N1CCN(C)CC1)C1=CC=C(OC)C=C1	3432.8	Standard non polar	33892256
[4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone	COC1=CC=C(C=C1)C1=C(N=C(S1)C(=O)N1CCN(C)CC1)C1=CC=C(OC)C=C1	3824.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-9144200000-c3bb608c94f8fa83b246	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 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 - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 10V, Positive-QTOF	splash10-00di-0000900000-0da789aa6c6d07b361ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 20V, Positive-QTOF	splash10-00di-0006900000-9da4d355572cc787742b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 40V, Positive-QTOF	splash10-00r2-3149100000-f6bd8d9af269e0c27277	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 10V, Negative-QTOF	splash10-00di-0010900000-c88e28df4e2515bfa2a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 20V, Negative-QTOF	splash10-0079-0329500000-d55b6a00687d447d80d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone 40V, Negative-QTOF	splash10-0v4j-1092000000-e0ce924102c007168ec8	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

170494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196841

PDB ID

Not Available

ChEBI ID

92538

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 [4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone (HMDB0252483)

MOL for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

3D MOL for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

3D SDF for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

3D-SDF for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

PDB for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

3D PDB for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

SMILES for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

INCHI for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

Structure for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

3D Structure for HMDB0252483 ([4,5-Bis(4-methoxyphenyl)-2-thiazolyl]-(4-methyl-1-piperazinyl)methanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra