N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C21H19N3O3S — CID 56569903

IUPACN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCCc1ccc(-c2cc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)on2)cc1
InChIInChI=1S/C21H19N3O3S/c1-2-13-3-5-14(6-4-13)16-12-20(27-24-16)23-21(26)15-7-8-18-17(11-15)22-19(25)9-10-28-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyVXTGNYRWIMWJBC-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.59
Rot. Bonds4

About N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 56569903) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID56569903
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCCc1ccc(-c2cc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)on2)cc1
InChIInChI=1S/C21H19N3O3S/c1-2-13-3-5-14(6-4-13)16-12-20(27-24-16)23-21(26)15-7-8-18-17(11-15)22-19(25)9-10-28-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyVXTGNYRWIMWJBC-UHFFFAOYSA-N
XLogP4.59
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide with MolForge

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Related Compounds

propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
4-cyano-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]benzamide
CID 56529985
3-cyano-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]benzamide
CID 56530069
3,5-diacetamido-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]benzamide
CID 56544955
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 56544885
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
4-amino-N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzamide
CID 56544763
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 56569903) is N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CCc1ccc(-c2cc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)on2)cc1.
What is the InChIKey of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is VXTGNYRWIMWJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-13-3-5-14(6-4-13)16-12-20(27-24-16)23-21(26)15-7-8-18-17(11-15)22-19(25)9-10-28-18/h3-8,11-12H,2,9-10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 56569903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).