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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 21:27:26 UTC

Update Date

2021-09-14 14:58:00 UTC

HMDB ID

HMDB0242114

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide

Description

5-chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. Based on a literature review very few articles have been published on 5-chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide.

Structure

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


  Mrv1572004221606582D          

 29 32  0  0  0  0            999 V2000
  -12.5191    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8046    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5191    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6625    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3770    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9639    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3365    2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6625    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8046    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7844    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611    5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6585    3.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0039    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611    6.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.4790    4.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0901    3.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    3.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6170    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3770    0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1969    4.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    5.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
M  END

HMDB0257248
     RDKit          3D
Rivaroxaban
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.4314    0.0590   -2.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.1258   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.8321   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.3735   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.0816    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -2.3560    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.1189    0.9877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7014    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.4109    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.9977    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.1413    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    0.5647   -0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    0.8682   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    1.8130   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778    2.5046   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397    1.5943    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    0.7147    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350    0.0843    2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.8483   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.4359   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.3537    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.8056    2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -1.1160    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.4080   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    0.2979    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    0.8618    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    1.5051   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2234    2.3414   -1.3475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3538    1.2981   -2.1049 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.9838    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.1659   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -0.6200   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -2.9559    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -3.1364    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.6053   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.3012    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -1.5554    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    1.3617   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -0.1155   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    2.5976   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    1.2168   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    2.2079    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    1.0436    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    1.7416   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.0003   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573   -0.2466    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749    0.8379    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  2  0
 11 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 23  5  1  0
 29 24  1  0
 20  8  1  0
 17 12  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1572004221606582D          

 29 32  0  0  0  0            999 V2000
  -12.5191    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8046    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5191    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6625    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3770    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9639    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3365    2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6625    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8046    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7844    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611    5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6585    3.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0039    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611    6.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.4790    4.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0901    3.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    3.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6170    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3770    0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1969    4.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    5.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242114

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(S1)C(=O)NCC1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)

> <INCHI_KEY>
KGFYHTZWPPHNLQ-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN3O5S

> <MOLECULAR_WEIGHT>
435.88

> <EXACT_MASS>
435.0655696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81537508934451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.8976447186666672

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.860812666820408

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599336738013129

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6044938462635643

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
104.74369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivaroxaban

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257248
     RDKit          3D
Rivaroxaban
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.4314    0.0590   -2.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.1258   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.8321   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.3735   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.0816    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -2.3560    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.1189    0.9877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7014    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.4109    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.9977    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.1413    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    0.5647   -0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    0.8682   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    1.8130   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778    2.5046   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397    1.5943    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    0.7147    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350    0.0843    2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.8483   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.4359   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.3537    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.8056    2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -1.1160    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.4080   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    0.2979    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    0.8618    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    1.5051   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2234    2.3414   -1.3475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3538    1.2981   -2.1049 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.9838    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.1659   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -0.6200   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -2.9559    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -3.1364    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.6053   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.3012    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -1.5554    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    1.3617   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -0.1155   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    2.5976   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    1.2168   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    2.2079    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    1.0436    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    1.7416   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.0003   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573   -0.2466    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749    0.8379    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  2  0
 11 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 23  5  1  0
 29 24  1  0
 20  8  1  0
 17 12  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 25 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0     -23.369   2.917   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.703   5.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.035   3.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -23.369   5.997   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.851   8.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.375  10.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -27.370   3.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -28.704   2.917   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.733   6.354   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.295   5.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -27.370   0.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.703   3.687   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.035   5.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.264   6.515   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.391   8.685   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.621  11.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -26.036   1.377   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.296   7.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.541   7.528   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0     -12.621  12.594   0.000  0.00  0.00          Cl+0
HETATM   21  N   UNK     0     -15.827   7.600   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0     -26.036   2.917   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0     -20.702   5.997   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0     -24.703   0.607   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -13.670   6.032   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -21.685   8.559   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -28.704   1.377   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -19.034   7.848   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0     -13.867  10.149   0.000  0.00  0.00           S+0
CONECT    1    3   12                                                       
CONECT    2    4   12                                                       
CONECT    3    1   13                                                       
CONECT    4    2   13                                                       
CONECT    5    6   15                                                       
CONECT    6    5   16                                                       
CONECT    7    8   22                                                       
CONECT    8    7   27                                                       
CONECT    9   14   21                                                       
CONECT   10   14   23                                                       
CONECT   11   17   27                                                       
CONECT   12    1    2   22                                                  
CONECT   13    3    4   23                                                  
CONECT   14    9   10   28                                                  
CONECT   15    5   18   29                                                  
CONECT   16    6   20   29                                                  
CONECT   17   11   22   24                                                  
CONECT   18   15   21   25                                                  
CONECT   19   23   26   28                                                  
CONECT   20   16                                                            
CONECT   21    9   18                                                       
CONECT   22    7   12   17                                                  
CONECT   23   10   13   19                                                  
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    8   11                                                       
CONECT   28   14   19                                                       
CONECT   29   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0257248
HETATM    1  O1  UNL     1       4.431   0.059  -2.444  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.973  -0.126  -1.329  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.327  -0.832  -0.294  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.992  -1.374  -0.495  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.520  -2.082   0.758  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.050  -2.356   0.607  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.422  -1.119   0.988  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.940  -0.701   0.709  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.029  -1.411   1.165  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.321  -0.998   0.900  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.584   0.141   0.168  1.00  0.00           C  
HETATM   12  N3  UNL     1      -4.921   0.565  -0.098  1.00  0.00           N  
HETATM   13  C9  UNL     1      -5.349   0.868  -1.471  1.00  0.00           C  
HETATM   14  C10 UNL     1      -6.534   1.813  -1.444  1.00  0.00           C  
HETATM   15  O2  UNL     1      -6.678   2.505  -0.266  1.00  0.00           O  
HETATM   16  C11 UNL     1      -7.040   1.594   0.733  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.889   0.715   0.932  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.735   0.084   2.001  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.491   0.848  -0.288  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.200   0.436  -0.023  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.377  -0.354   1.709  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.166   0.806   2.157  1.00  0.00           O  
HETATM   23  O5  UNL     1       2.517  -1.116   1.803  1.00  0.00           O  
HETATM   24  C16 UNL     1       6.332   0.408  -1.073  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.071   0.298   0.071  1.00  0.00           C  
HETATM   26  C18 UNL     1       8.283   0.862   0.081  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.685   1.505  -1.059  1.00  0.00           C  
HETATM   28 CL1  UNL     1      10.223   2.341  -1.348  1.00  0.00          CL  
HETATM   29  S1  UNL     1       7.354   1.298  -2.105  1.00  0.00           S  
HETATM   30  H1  UNL     1       4.777  -0.984   0.626  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.003  -2.166  -1.300  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.241  -0.620  -0.756  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.124  -2.956   1.033  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.711  -3.136   1.322  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.771  -2.605  -0.441  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.838  -2.301   1.737  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.187  -1.555   1.258  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.551   1.362  -2.037  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.590  -0.116  -1.929  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.424   2.598  -2.250  1.00  0.00           H  
HETATM   41  H12 UNL     1      -7.444   1.217  -1.621  1.00  0.00           H  
HETATM   42  H13 UNL     1      -7.264   2.208   1.645  1.00  0.00           H  
HETATM   43  H14 UNL     1      -7.955   1.044   0.484  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.680   1.742  -0.862  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.340   1.000  -0.385  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.657  -0.247   0.950  1.00  0.00           H  
HETATM   47  H18 UNL     1       8.975   0.838   0.953  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   24
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5    6   23   33
CONECT    6    7   34   35
CONECT    7    8   21
CONECT    8    9    9   20
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12   19
CONECT   12   13   17
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   17   42   43
CONECT   17   18   18
CONECT   19   20   20   44
CONECT   20   45
CONECT   21   22   22   23
CONECT   24   25   25   29
CONECT   25   26   46
CONECT   26   27   27   47
CONECT   27   28   29
END

HMDB0257248
     RDKit          3D
Rivaroxaban
 47 50  0  0  0  0  0  0  0  0999 V2000
    4.4314    0.0590   -2.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730   -0.1258   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -0.8321   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.3735   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -2.0816    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504   -2.3560    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.1189    0.9877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.7014    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.4109    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -0.9977    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.1413    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9213    0.5647   -0.0978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    0.8682   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340    1.8130   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778    2.5046   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0397    1.5943    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    0.7147    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350    0.0843    2.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.8483   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.4359   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.3537    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.8056    2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -1.1160    1.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.4080   -1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    0.2979    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827    0.8618    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6849    1.5051   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2234    2.3414   -1.3475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3538    1.2981   -2.1049 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.9838    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.1659   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -0.6200   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236   -2.9559    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -3.1364    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -2.6053   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -2.3012    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -1.5554    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    1.3617   -2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -0.1155   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4239    2.5976   -2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    1.2168   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2643    2.2079    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    1.0436    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    1.7416   -0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    1.0003   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6573   -0.2466    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749    0.8379    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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  2  0
 11 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 23  5  1  0
 29 24  1  0
 20  8  1  0
 17 12  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈ClN₃O₅S

Average Molecular Weight

435.88

Monoisotopic Molecular Weight

435.0655696

IUPAC Name

5-chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide

Traditional Name

rivaroxaban

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(S1)C(=O)NCC1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O

InChI Identifier

InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)

InChI Key

KGFYHTZWPPHNLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
2-heteroaryl carboxamide
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
2,5-disubstituted thiophene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Oxazolidinone
Benzenoid
Heteroaromatic compound
Carbamic acid ester
Thiophene
Tertiary carboxylic acid amide
Oxazolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carbonic acid derivative
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0257248)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	1.9	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.74 m³·mol⁻¹	ChemAxon
Polarizability	43.82 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]+	196.329	30932474
DeepCCS	[M-H]-	193.971	30932474
DeepCCS	[M-2H]-	228.197	30932474
DeepCCS	[M+Na]+	203.425	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	190.4	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	11.387 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.79 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide	ClC1=CC=C(S1)C(=O)NCC1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	5281.9	Standard polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide	ClC1=CC=C(S1)C(=O)NCC1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	5281.8	Standard polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide	ClC1=CC=C(S1)C(=O)NCC1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	3912.0	Standard non polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide	ClC1=CC=C(S1)C(=O)NCC1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O	3912.0	Standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(CC1CN(C2=CC=C(N3CCOCC3=O)C=C2)C(=O)O1)C(=O)C1=CC=C(Cl)S1	3995.0	Semi standard non polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(CC1CN(C2=CC=C(N3CCOCC3=O)C=C2)C(=O)O1)C(=O)C1=CC=C(Cl)S1	3607.4	Standard non polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(CC1CN(C2=CC=C(N3CCOCC3=O)C=C2)C(=O)O1)C(=O)C1=CC=C(Cl)S1	5104.6	Standard polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1CN(C2=CC=C(N3CCOCC3=O)C=C2)C(=O)O1)C(=O)C1=CC=C(Cl)S1	4231.9	Semi standard non polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1CN(C2=CC=C(N3CCOCC3=O)C=C2)C(=O)O1)C(=O)C1=CC=C(Cl)S1	3838.3	Standard non polar	33892256
5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1CN(C2=CC=C(N3CCOCC3=O)C=C2)C(=O)O1)C(=O)C1=CC=C(Cl)S1	5112.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5976400000-b1e068da263b5b587156	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-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 - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 10V, Positive-QTOF	splash10-000l-0430900000-2a33c74a8f66cc814690	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 20V, Positive-QTOF	splash10-0f6x-0976100000-9c9970067a6252ca66fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 40V, Positive-QTOF	splash10-0006-0910000000-5ab129519b244bea4658	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 10V, Negative-QTOF	splash10-0089-1229600000-cbfb3d713f9db4ad59fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 20V, Negative-QTOF	splash10-066u-1894500000-2b91130547f1bf6f6b23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 40V, Negative-QTOF	splash10-0pba-6926000000-a09e3db0bf7b5eaeb30e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 10V, Positive-QTOF	splash10-000i-0000900000-3db311c7fe0b7508a71e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 20V, Positive-QTOF	splash10-004r-0091500000-05a6e8c2302e682253a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 40V, Positive-QTOF	splash10-0fr6-0293400000-a0ebfa52987734c829e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 10V, Negative-QTOF	splash10-001i-0202900000-cdb41d2920754889d12e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 20V, Negative-QTOF	splash10-015c-5638900000-b80c99c962a1db6b667b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide 40V, Negative-QTOF	splash10-02cr-6439600000-5189ccd960bd869d0135	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

4938307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for 5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide (HMDB0242114)

MOL for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

3D MOL for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

3D SDF for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

3D-SDF for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

PDB for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

3D PDB for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

SMILES for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

INCHI for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

Structure for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

3D Structure for HMDB0242114 (5-Chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra