2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C25H21F3N2O3S — CID 40775347

IUPAC2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3S2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-33-19-12-6-16(7-13-19)22-14-24(32)30(20-4-2-3-5-21(20)34-22)15-23(31)29-18-10-8-17(9-11-18)25(26,27)28/h2-13,22H,14-15H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyYSBUYCDYLCXJAY-QFIPXVFZSA-N
MW486.52 g/mol
LogP5.92
Rot. Bonds5

About 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 40775347) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID40775347
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3S2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-33-19-12-6-16(7-13-19)22-14-24(32)30(20-4-2-3-5-21(20)34-22)15-23(31)29-18-10-8-17(9-11-18)25(26,27)28/h2-13,22H,14-15H2,1H3,(H,29,31)/t22-/m0/s1
InChIKeyYSBUYCDYLCXJAY-QFIPXVFZSA-N
XLogP5.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874910
N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874909
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443231
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126
2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92667324
2-[2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16798367
N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 20878210
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
N-(4-ethylphenyl)-2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504732
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136
(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 40504768

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 40775347) is 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is COc1ccc([C@@H]2CC(=O)N(CC(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3S2)cc1.
What is the InChIKey of 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YSBUYCDYLCXJAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-33-19-12-6-16(7-13-19)22-14-24(32)30(20-4-2-3-5-21(20)34-22)15-23(31)29-18-10-8-17(9-11-18)25(26,27)28/h2-13,22H,14-15H2,1H3,(H,29,31)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 486.52 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 40775347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).