5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide

C20H17N3O3S — CID 118557093

IUPAC5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CSc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C20H17N3O3S/c24-19(16-11-14(26-23-16)10-13-6-2-1-3-7-13)22-17-12-27-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyVOBGZNMFYKUMIT-KRWDZBQOSA-N
MW379.44 g/mol
LogP3.11
Rot. Bonds4

About 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118557093) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID118557093
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CSc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1
InChIInChI=1S/C20H17N3O3S/c24-19(16-11-14(26-23-16)10-13-6-2-1-3-7-13)22-17-12-27-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1
InChIKeyVOBGZNMFYKUMIT-KRWDZBQOSA-N
XLogP3.11
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-[(3S)-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 138742719
5-benzyl-N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118564389
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557194
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-5-[(4-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 138742010
(3S)-3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-N-(2-methylsulfonylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 129034898
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
5-benzyl-N-(5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1,2-oxazole-3-carboxamide
CID 130299194
benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 20703161
3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide
CID 22855147
5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 90345421
N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid
CID 146779363
5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444628

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 118557093) is 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CSc2ccccc2NC1=O)c1cc(Cc2ccccc2)on1.
What is the InChIKey of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is VOBGZNMFYKUMIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-19(16-11-14(26-23-16)10-13-6-2-1-3-7-13)22-17-12-27-18-9-5-4-8-15(18)21-20(17)25/h1-9,11,17H,10,12H2,(H,21,25)(H,22,24)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118557093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).