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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-11-21 17:37:27 UTC

Update Date

2022-03-07 03:18:13 UTC

HMDB ID

HMDB0240225

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxatomide

Description

Oxatomide, also known as celtect, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. In humans, oxatomide is involved in the oxatomide h1-antihistamine action pathway. Oxatomide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Oxatomide.

Structure

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

      
  Mrv1652311211718372D          

 32 36  0  0  0  0            999 V2000
    1.2501    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    1.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    4.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    1.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    1.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    2.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668   -0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    2.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10 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
  4 10  2  0  0  0  0
 14  4  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
  2  1  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
 24 32  2  0  0  0  0
M  END

HMDB0240225
     RDKit          3D
Oxatomide
 62 66  0  0  0  0  0  0  0  0999 V2000
    6.2479    1.6333   -2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    0.9361   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    0.2734   -0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -0.3755    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -1.1864    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -1.7368    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -1.4385    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -0.6323    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0848    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    0.7159   -0.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.2492   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.3285   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.8520   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.0428   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.1519   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -0.5951   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    0.3744   -0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -0.0669   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -1.4243   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -1.7850    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -3.0694    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -3.9858    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.6600   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -2.3835   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.9043   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    1.5026    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    2.4232    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127    2.7607    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    2.1827   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.2696   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.6220   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    2.0459   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    0.2525   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -1.4263    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -2.3822    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.8755    3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.4110    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    1.4021    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    2.2436   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.6772   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.2850   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.0996   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    1.7907   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    0.0895    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.9218   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.6641   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.6078   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.1445   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -1.0790    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -3.3515    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -4.9992    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -4.3952   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -2.1098   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    1.2717    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    2.8778    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    3.4732    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    2.4501   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    0.8504   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.5785   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.4168   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    2.5866   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    2.8366   -0.0245 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  1  0
 11 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  2  1  0
 32 14  1  0
  9  4  1  0
 24 19  1  0
 30 25  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
M  END

      
  Mrv1652311211718372D          

 32 36  0  0  0  0            999 V2000
    1.2501    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    1.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    3.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    4.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    1.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    1.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    2.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668   -0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    2.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10 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
  4 10  2  0  0  0  0
 14  4  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
  2  1  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
 24 32  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240225

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

> <INCHI_KEY>
BAINIUMDFURPJM-UHFFFAOYSA-N

> <FORMULA>
C27H30N4O

> <MOLECULAR_WEIGHT>
426.564

> <EXACT_MASS>
426.241961602

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.56422681923894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.624845892

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.915175589169955

> <JCHEM_PKA_STRONGEST_BASIC>
8.013260958889775

> <JCHEM_POLAR_SURFACE_AREA>
38.82

> <JCHEM_REFRACTIVITY>
130.9407

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxatomide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0240225
     RDKit          3D
Oxatomide
 62 66  0  0  0  0  0  0  0  0999 V2000
    6.2479    1.6333   -2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    0.9361   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    0.2734   -0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -0.3755    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -1.1864    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -1.7368    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -1.4385    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -0.6323    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0848    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    0.7159   -0.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.2492   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.3285   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.8520   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.0428   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.1519   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -0.5951   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    0.3744   -0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -0.0669   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -1.4243   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -1.7850    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -3.0694    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -3.9858    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.6600   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -2.3835   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.9043   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    1.5026    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    2.4232    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127    2.7607    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    2.1827   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.2696   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.6220   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    2.0459   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    0.2525   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -1.4263    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -2.3822    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.8755    3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.4110    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    1.4021    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    2.2436   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.6772   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.2850   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.0996   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    1.7907   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    0.0895    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.9218   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.6641   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.6078   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.1445   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -1.0790    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -3.3515    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -4.9992    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -4.3952   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -2.1098   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    1.2717    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    2.8778    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    3.4732    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    2.4501   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    0.8504   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.5785   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.4168   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    2.5866   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    2.8366   -0.0245 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  1  0
 11 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  2  1  0
 32 14  1  0
  9  4  1  0
 24 19  1  0
 30 25  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
M  END

HEADER    PROTEIN                                 21-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-17         0                                  
HETATM    1  C   UNK     0       2.334   4.228   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.000   3.458   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.334   5.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.667   3.458   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.667   6.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.667   8.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.334   8.848   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.000   8.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.000   6.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.667   1.918   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.001   1.148   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.335   1.918   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.335   3.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.001   4.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.334   4.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.667   3.458   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.667   1.918   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.334   1.148   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.000   1.918   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.001   1.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.335   1.918   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.668   1.148   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.002   1.918   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -7.163   3.450   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -8.669   3.770   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -9.439   2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.409   1.292   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.946   2.116   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.422   0.652   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.391  -0.493   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.885  -0.172   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.019   4.480   0.000  0.00  0.00           O+0
CONECT    1    3    4    2                                                  
CONECT    2    1   15   19                                                  
CONECT    3    1    5    9                                                  
CONECT    4    1   10   14                                                  
CONECT    5    6    3                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
CONECT   10   11    4                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   16    2                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   19   17                                                       
CONECT   19   18    2                                                       
CONECT   20   21   17                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   25   23   32                                                  
CONECT   25   24   26                                                       
CONECT   26   27   28   25                                                  
CONECT   27   26   31   23                                                  
CONECT   28   29   26                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0240225
HETATM    1  O1  UNL     1       6.248   1.633  -2.334  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.156   0.936  -1.292  1.00  0.00           C  
HETATM    3  N1  UNL     1       7.217   0.273  -0.768  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.819  -0.376   0.329  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.481  -1.186   1.229  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.801  -1.737   2.299  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.457  -1.438   2.416  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.794  -0.632   1.524  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.464  -0.085   0.462  1.00  0.00           C  
HETATM   10  N2  UNL     1       5.070   0.716  -0.532  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.745   1.249  -0.767  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.922   0.328  -1.642  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.548   0.852  -1.898  1.00  0.00           C  
HETATM   14  N3  UNL     1       0.767   1.043  -0.703  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.399  -0.152  -0.029  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.947  -0.595  -0.579  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.917   0.374  -0.096  1.00  0.00           N  
HETATM   18  C13 UNL     1      -3.237  -0.067  -0.578  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.549  -1.424  -0.056  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.343  -1.785   1.260  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.650  -3.069   1.703  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.165  -3.986   0.814  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.382  -3.660  -0.498  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.067  -2.384  -0.900  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.293   0.904  -0.283  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.405   1.503   0.966  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.398   2.423   1.261  1.00  0.00           C  
HETATM   28  C23 UNL     1      -6.313   2.761   0.274  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.224   2.183  -0.972  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.224   1.270  -1.233  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.637   1.622  -0.741  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.223   2.046  -0.793  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.189   0.252  -1.134  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.533  -1.426   1.146  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.284  -2.382   3.033  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.938  -1.876   3.258  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.738  -0.411   1.634  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.196   1.402   0.191  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.774   2.244  -1.264  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.881  -0.677  -1.232  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.446   0.285  -2.629  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.016   0.100  -2.520  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.546   1.791  -2.481  1.00  0.00           H  
HETATM   44  H12 UNL     1       0.225   0.090   1.057  1.00  0.00           H  
HETATM   45  H13 UNL     1       1.169  -0.922  -0.160  1.00  0.00           H  
HETATM   46  H14 UNL     1      -0.938  -0.664  -1.687  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.133  -1.608  -0.197  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.134  -0.145  -1.679  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.943  -1.079   1.959  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.487  -3.351   2.738  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.420  -4.999   1.114  1.00  0.00           H  
HETATM   52  H20 UNL     1      -4.788  -4.395  -1.180  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.231  -2.110  -1.926  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.713   1.272   1.773  1.00  0.00           H  
HETATM   55  H23 UNL     1      -5.464   2.878   2.250  1.00  0.00           H  
HETATM   56  H24 UNL     1      -7.075   3.473   0.512  1.00  0.00           H  
HETATM   57  H25 UNL     1      -6.944   2.450  -1.743  1.00  0.00           H  
HETATM   58  H26 UNL     1      -5.215   0.850  -2.246  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.105   1.579  -1.769  1.00  0.00           H  
HETATM   60  H28 UNL     1      -2.207   2.417  -0.175  1.00  0.00           H  
HETATM   61  H29 UNL     1      -0.067   2.587  -1.774  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.017   2.837  -0.024  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   33
CONECT    4    5    5    9
CONECT    5    6   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10
CONECT   10   11
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   32
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   31
CONECT   18   19   25   48
CONECT   19   20   20   24
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   53
CONECT   25   26   26   30
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   30   58
CONECT   31   32   59   60
CONECT   32   61   62
END

HMDB0240225
     RDKit          3D
Oxatomide
 62 66  0  0  0  0  0  0  0  0999 V2000
    6.2479    1.6333   -2.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    0.9361   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    0.2734   -0.7681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194   -0.3755    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -1.1864    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8011   -1.7368    2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565   -1.4385    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937   -0.6323    1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0848    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    0.7159   -0.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.2492   -0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    0.3285   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478    0.8520   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.0428   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.1519   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9465   -0.5951   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168    0.3744   -0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367   -0.0669   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -1.4243   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -1.7850    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -3.0694    1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -3.9858    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.6600   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0674   -2.3835   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.9043   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    1.5026    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977    2.4232    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3127    2.7607    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    2.1827   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.2696   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.6220   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    2.0459   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    0.2525   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -1.4263    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -2.3822    3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -1.8755    3.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -0.4110    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    1.4021    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    2.2436   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.6772   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461    0.2850   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    0.0996   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    1.7907   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    0.0895    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.9218   -0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.6641   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328   -1.6078   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.1445   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -1.0790    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -3.3515    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -4.9992    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -4.3952   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -2.1098   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131    1.2717    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    2.8778    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    3.4732    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    2.4501   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    0.8504   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.5785   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.4168   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    2.5866   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    2.8366   -0.0245 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  1  0
 11 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
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 10  2  1  0
 32 14  1  0
  9  4  1  0
 24 19  1  0
 30 25  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Celtect	Kegg
Cobiona	HMDB
Dasten	HMDB
KW 4354	HMDB
NSC 309710	HMDB
R 35443	HMDB
Tinset	HMDB, MeSH
Oxatomide	HMDB, MeSH
Oxatimide	MeSH, HMDB

Chemical Formula

C₂₇H₃₀N₄O

Average Molecular Weight

426.564

Monoisotopic Molecular Weight

426.241961602

IUPAC Name

1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

Traditional Name

oxatomide

CAS Registry Number

60607-34-3

SMILES

O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

InChI Key

BAINIUMDFURPJM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzimidazole
N-alkylpiperazine
Aralkylamine
1,4-diazinane
N-substituted imidazole
Piperazine
Azole
Imidazole
Heteroaromatic compound
Urea
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240225)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Oxatomide H1-Antihistamine Action (PathBank: SMP0059044)

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	4.71	ALOGPS
logP	4.62	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	130.94 m³·mol⁻¹	ChemAxon
Polarizability	48.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M-H]-	204.518	31661259
AllCCS	[M+H]+	207.969	31661259
DeepCCS	[M+H]+	196.742	30932474
DeepCCS	[M-H]-	194.384	30932474
DeepCCS	[M-2H]-	228.465	30932474
DeepCCS	[M+Na]+	203.576	30932474
AllCCS	[M+H]+	208.0	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.7	32859911
AllCCS	[M-H]-	204.5	32859911
AllCCS	[M+Na-2H]-	204.5	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxatomide	O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	4701.7	Standard polar	33892256
Oxatomide	O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	3408.9	Standard non polar	33892256
Oxatomide	O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1	3927.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxatomide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21	3597.5	Semi standard non polar	33892256
Oxatomide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21	2084.6	Standard non polar	33892256
Oxatomide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21	4667.6	Standard polar	33892256
Oxatomide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21	3728.8	Semi standard non polar	33892256
Oxatomide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21	2219.5	Standard non polar	33892256
Oxatomide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21	4679.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxatomide 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 - Oxatomide 10V, Positive-QTOF	splash10-004i-0220900000-cc17eb9e27e757293746	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 20V, Positive-QTOF	splash10-0170-0940300000-4a2a5de4a32bcd86e86a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 40V, Positive-QTOF	splash10-014r-3930000000-458ccd12f5ae59be98d2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 10V, Negative-QTOF	splash10-004i-0100900000-f3d9f74bd5c101766086	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 20V, Negative-QTOF	splash10-0059-0921700000-eb30950f94d7d9158786	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 40V, Negative-QTOF	splash10-00lr-1900000000-b20088329067e560532c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 10V, Positive-QTOF	splash10-004i-0100900000-25533c31e2f79b3c7570	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 20V, Positive-QTOF	splash10-014i-0903300000-66446daa8309ebb63e64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 40V, Positive-QTOF	splash10-014i-1913000000-62a67d8f078cf52ff734	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 10V, Negative-QTOF	splash10-004i-0000900000-c604a958ce1feeb0a716	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 20V, Negative-QTOF	splash10-004j-0307900000-9fca76ec2d117b8b0673	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxatomide 40V, Negative-QTOF	splash10-05o3-2913000000-edbf519859a2410eadf0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Oxatomide H1-Antihistamine Action		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12877

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4454

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxatomide

METLIN ID

Not Available

PubChem Compound

Not Available

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

Ohmori K, Ishii H, Nito M, Shuto K, Nakamizo N: [Pharmacological studies on oxatomide (KW-4354). (7) Antagonistic effects on chemical mediators]. Nihon Yakurigaku Zasshi. 1983 May;81(5):399-409. [PubMed:6138301 ]

Showing metabocard for Oxatomide (HMDB0240225)

MOL for HMDB0240225 (Oxatomide)

3D MOL for HMDB0240225 (Oxatomide)

3D SDF for HMDB0240225 (Oxatomide)

3D-SDF for HMDB0240225 (Oxatomide)

PDB for HMDB0240225 (Oxatomide)

3D PDB for HMDB0240225 (Oxatomide)

SMILES for HMDB0240225 (Oxatomide)

INCHI for HMDB0240225 (Oxatomide)

Structure for HMDB0240225 (Oxatomide)

3D Structure for HMDB0240225 (Oxatomide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra