Dechloro-rivaroxaban

C₁₉H₁₉N₃O₅SCAS 1415566-28-7401.44 g/mol

Open in Covalent MOL file

Amide Carbamate Ether Lactam

Properties

Molecular formula: C₁₉H₁₉N₃O₅S
Molar mass: 401.44 g/mol
Exact mass: 401.1045 Da
logP: 1.87Crippen estimate
Polar surface area: 88.2 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

1415566-28-7

SMILES

O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccs1

InChIKey

SJVCANNMDYDYLN-HNNXBMFYSA-N

InChI

InChI=1S/C19H19N3O5S/c23-17-12-26-8-7-21(17)13-3-5-14(6-4-13)22-11-15(27-19(22)25)10-20-18(24)16-2-1-9-28-16/h1-6,9,15H,7-8,10-12H2,(H,20,24)/t15-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.73 (dd, J = 3.5, 1.0 Hz, 1H), 7.43 (dd, J = 4.9, 1.0 Hz, 1H), 7.41 (m, J = 7.7 Hz, 2H), 7.41 (m, J = 7.7 Hz, 2H), 7.22 (dd, J = 4.9, 3.5 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.03 (quint, J = 7.0 Hz, 1H), 4.54 (s, 2H), 4.53 (d, J = 7.0 Hz, 2H), 4.00 (t, J = 7.0 Hz, 2H), 3.82 (t, J = 7.0 Hz, 2H), 3.68 (dd, J = 7.0, 5.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.1, 166.8, 156.3, 133.7, 133.7, 130.6, 127.4, 126.1, 125.7, 120.5, 120.5, 78.1, 71.8, 62.6, 54.4, 48.9, 43.4.

[M + H]+

[M + H]+ Calcd for C19H20N3O5S 402.1118

[M + Na]+

[M + Na]+ Calcd for C19H19N3NaO5S 424.0938

[M − H]−

[M − H]− Calcd for C19H18N3O5S 400.0973

Elemental analysis

Anal. Calcd for C19H19N3O5S: C, 56.85; H, 4.77; N, 10.47; S, 7.99.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

N-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-2-thiophenecarboxamide
2-Thiophenecarboxamide, N-[[(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-

Work with Dechloro-rivaroxaban

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rivaroxaban366789-02-873 % similar 5-R-Rivaroxaban865479-71-673 % similar 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-morpholin-3-one446292-10-058 % similar 4-(4-((5S)-5-(Aminomethyl)-2-oxo-1,3-oxazolidin-3-yl)phenyl)morpholin-3-one hydrochloride898543-06-156 % similar 2-[[(5S)-2-Oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-5-oxazolidinyl]methyl]-1H-isoindole-1,3(2H)-dione446292-08-655 % similar 4-(4-Aminophenyl)morpholin-3-one438056-69-042 % similar Linezolid165800-03-341 % similar 2-[(2R)-2-Hydroxy-3-[[4-(3-oxo-4-morpholinyl)phenyl]amino]propyl]-1H-isoindole-1,3(2H)-dione446292-07-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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