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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:40:31 UTC

Update Date

2021-09-26 22:58:37 UTC

HMDB ID

HMDB0248373

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide

Description

ANA-12, also known as ANA12 or TRKB antagonist, belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide at the 2-position. Based on a literature review a small amount of articles have been published on ANA-12. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 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


  Mrv1652309112103402D          

 29 32  0  0  0  0            999 V2000
   -0.0249   -4.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -6.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -5.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -4.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 S   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 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
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END

HMDB0248373
     RDKit          3D
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.5930   -3.2585    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.1552    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -1.8968   -0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.7722   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -4.0229   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -4.8993   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -4.5615   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -3.3247   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.3943   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -1.1561   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.2888   -0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.8327   -1.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    0.4349   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    1.2379   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    2.3742   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    3.0653   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    2.6182    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    1.2199    0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.2076    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -0.9770    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.0799    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.2289    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    1.0146    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    2.3798    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    3.0621    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    2.4895    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    1.1490    2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    0.4411    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -1.1739    1.3829 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.8903   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -4.3603   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -5.8920   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -5.2620   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -3.1316   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.4471   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    1.0407   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    0.6021   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    1.6566   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7469    3.0233   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    4.1602   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    3.2264    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    2.7017    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    0.9509    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.5638    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.9415    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.1239    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123    3.1023    3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    0.6438    2.7979 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  2  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  9  4  1  0
 19 13  1  0
 29 21  1  0
 28 23  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv1652309112103402D          

 29 32  0  0  0  0            999 V2000
   -0.0249   -4.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -6.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -5.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -4.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248373

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)

> <INCHI_KEY>
TUSCYCAIGRVBMD-UHFFFAOYSA-N

> <FORMULA>
C22H21N3O3S

> <MOLECULAR_WEIGHT>
407.49

> <EXACT_MASS>
407.130362722

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27503285635445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.754950377666666

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.581569946661297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70362951406916

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5363702254269698

> <JCHEM_POLAR_SURFACE_AREA>
87.30000000000001

> <JCHEM_REFRACTIVITY>
113.3816

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248373
     RDKit          3D
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.5930   -3.2585    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.1552    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -1.8968   -0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.7722   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -4.0229   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -4.8993   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -4.5615   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -3.3247   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.3943   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -1.1561   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.2888   -0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.8327   -1.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    0.4349   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    1.2379   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    2.3742   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    3.0653   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    2.6182    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    1.2199    0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.2076    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -0.9770    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.0799    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.2289    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    1.0146    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    2.3798    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    3.0621    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    2.4895    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    1.1490    2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    0.4411    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -1.1739    1.3829 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.8903   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -4.3603   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -5.8920   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -5.2620   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -3.1316   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.4471   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    1.0407   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    0.6021   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    1.6566   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    2.0061   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    3.1108   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    3.0233   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    4.1602   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    3.2264    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    2.7017    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    0.9509    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.5638    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.9415    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.1239    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123    3.1023    3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    0.6438    2.7979 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  2  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  9  4  1  0
 19 13  1  0
 29 21  1  0
 28 23  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 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      -0.046  -8.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.276 -10.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.610 -11.278   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.043 -10.715   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.497  -9.244   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.020  -9.014   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.630  -7.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.094  -7.856   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.400  -6.638   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.630  -5.304   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.090  -5.304   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.940  -1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.090  -2.637   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0       2.126  -2.549   0.000  0.00  0.00           S+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7    1                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0248373
HETATM    1  O1  UNL     1       3.593  -3.258   0.026  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.041  -2.155   0.086  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.753  -1.897  -0.403  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.860  -2.772  -1.033  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.326  -4.023  -1.424  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.517  -4.899  -2.082  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.771  -4.562  -2.370  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.234  -3.325  -1.984  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.441  -2.394  -1.307  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.063  -1.156  -0.930  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.459  -0.289  -0.272  1.00  0.00           O  
HETATM   12  N2  UNL     1      -2.404  -0.833  -1.279  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.007   0.435  -0.880  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.468   1.238  -2.051  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.337   2.374  -1.585  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.826   3.065  -0.361  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.599   2.618   0.885  1.00  0.00           C  
HETATM   18  N3  UNL     1      -4.964   1.220   0.621  1.00  0.00           N  
HETATM   19  C14 UNL     1      -4.168   0.208   0.020  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.494  -0.977   0.288  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.849  -1.080   0.728  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.508   0.229   0.937  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.416   1.015   1.545  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.284   2.380   1.860  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.278   3.062   2.477  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.477   2.490   2.841  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.627   1.149   2.539  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.601   0.441   1.902  1.00  0.00           C  
HETATM   29  S1  UNL     1       5.419  -1.174   1.383  1.00  0.00           S  
HETATM   30  H1  UNL     1       1.431  -0.890  -0.294  1.00  0.00           H  
HETATM   31  H2  UNL     1       2.331  -4.360  -1.240  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.868  -5.892  -2.398  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.435  -5.262  -2.903  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.275  -3.132  -2.251  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.035  -1.447  -1.824  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.276   1.041  -0.306  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.093   0.602  -2.712  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.592   1.657  -2.580  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.377   2.006  -1.351  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.394   3.111  -2.437  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.747   3.023  -0.217  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.083   4.160  -0.466  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.507   3.226   1.017  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.985   2.702   1.800  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.926   0.951   0.915  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.499   0.564   0.592  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.380   2.941   1.622  1.00  0.00           H  
HETATM   48  H19 UNL     1       5.144   4.124   2.709  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.212   3.102   3.326  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.541   0.644   2.798  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4   30
CONECT    4    5    5    9
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   35
CONECT   13   14   19   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   45
CONECT   19   20   20
CONECT   21   22   22   29
CONECT   22   23   46
CONECT   23   24   24   28
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27   49
CONECT   27   28   28   50
CONECT   28   29
END

HMDB0248373
     RDKit          3D
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
 50 53  0  0  0  0  0  0  0  0999 V2000
    3.5930   -3.2585    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.1552    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -1.8968   -0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.7722   -1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -4.0229   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -4.8993   -2.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -4.5615   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -3.3247   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -2.3943   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -1.1561   -0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -0.2888   -0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -0.8327   -1.2786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    0.4349   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    1.2379   -2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    2.3742   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    3.0653   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    2.6182    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640    1.2199    0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1682    0.2076    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -0.9770    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -1.0799    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    0.2289    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    1.0146    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    2.3798    1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    3.0621    2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    2.4895    2.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    1.1490    2.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    0.4411    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -1.1739    1.3829 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.8903   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -4.3603   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -5.8920   -2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -5.2620   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2749   -3.1316   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.4471   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761    1.0407   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    0.6021   -2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    1.6566   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767    2.0061   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3938    3.1108   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    3.0233   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    4.1602   -0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5067    3.2264    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    2.7017    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    0.9509    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    0.5638    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    2.9415    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.1239    2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2123    3.1023    3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    0.6438    2.7979 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  2  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  9  4  1  0
 19 13  1  0
 29 21  1  0
 28 23  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ANA12	ChEBI
TRKB Antagonist	ChEBI

Chemical Formula

C₂₂H₂₁N₃O₃S

Average Molecular Weight

407.49

Monoisotopic Molecular Weight

407.130362722

IUPAC Name

N-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide

Traditional Name

N-{2-[(2-oxoazepan-3-yl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide

CAS Registry Number

Not Available

SMILES

O=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)

InChI Key

TUSCYCAIGRVBMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzothiophene-2-carboxanilides. These are aromatic heteropolycyclic compounds that contain a 1-benzothiophene ring system, which is substituted with an anilide at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiophenes

Sub Class

1-benzothiophenes

Direct Parent

1-benzothiophene-2-carboxanilides

Alternative Parents

Substituents

1-benzothiophene-2-carboxanilide
Aromatic anilide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
2-heteroaryl carboxamide
Caprolactam
Benzoyl
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
2,3,5-trisubstituted thiophene
Azepane
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Heteroaromatic compound
Thiophene
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	3.03	ALOGPS
logP	3.75	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	87.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.38 m³·mol⁻¹	ChemAxon
Polarizability	43.28 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.865	30932474
DeepCCS	[M-H]-	190.163	30932474
DeepCCS	[M-2H]-	224.923	30932474
DeepCCS	[M+Na]+	200.989	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide	O=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S1	4908.6	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide	O=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S1	3906.3	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide	O=C(NC1=CC=CC=C1C(=O)NC1CCCCNC1=O)C1=CC2=CC=CC=C2S1	4204.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O	3714.3	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O	3512.0	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O	5303.5	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O	3746.7	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O	3551.7	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O	5333.6	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #3	C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O	3793.3	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #3	C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O	3581.4	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TMS,isomer #3	C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O	5141.7	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C	3581.5	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C	3579.3	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C	5015.7	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #2	C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O	3595.6	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #2	C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O	3594.6	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #2	C[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O	4824.2	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #3	C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O	3619.0	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #3	C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O	3610.1	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TMS,isomer #3	C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)C1=O	4860.0	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TMS,isomer #1	C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)[Si](C)(C)C)C1=O	3491.9	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TMS,isomer #1	C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)[Si](C)(C)C)C1=O	3577.5	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TMS,isomer #1	C[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C)[Si](C)(C)C)C1=O	4505.9	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O	3948.1	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O	3735.3	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)NC1CCCCNC1=O	5315.6	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O	3951.8	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O	3753.8	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1NC(=O)C1=CC2=CC=CC=C2S1)C1CCCCNC1=O	5328.8	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O	4004.1	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O	3776.0	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)C1=O	5220.8	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C(C)(C)C	4021.7	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C(C)(C)C	3991.3	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC2=CC=CC=C2S1)C1=CC=CC=C1C(=O)N(C1CCCCNC1=O)[Si](C)(C)C(C)(C)C	5002.7	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O	4047.5	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O	3994.5	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCCC(NC(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O	4873.8	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O	4079.2	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O	3978.7	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2NC(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)C1=O	4906.2	Standard polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O	4137.4	Semi standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O	4093.7	Standard non polar	33892256
N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCCC(N(C(=O)C2=CC=CC=C2N(C(=O)C2=CC3=CC=CC=C3S2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O	4602.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5953100000-3d50ab714bce9f8f3b81	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 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 - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 10V, Positive-QTOF	splash10-0bt9-0420900000-4efffbf370f00d52100f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 20V, Positive-QTOF	splash10-03di-0900000000-ff0b72d99a9bacb3de60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 40V, Positive-QTOF	splash10-03di-0910000000-93091ffd68e71075f30f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 10V, Negative-QTOF	splash10-0a4i-0100900000-e03c447fab0fdbe7684c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 20V, Negative-QTOF	splash10-001i-1940200000-3ed39194b078941ef56f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide 40V, Negative-QTOF	splash10-001i-1900000000-164ad97d1cc55292e882	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

2078460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

ANA-12

METLIN ID

Not Available

PubChem Compound

2799722

PDB ID

Not Available

ChEBI ID

140465

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 N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide (HMDB0248373)

MOL for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

3D MOL for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

3D SDF for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

3D-SDF for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

PDB for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

3D PDB for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

SMILES for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

INCHI for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

Structure for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

3D Structure for HMDB0248373 (N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra