(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

C27H28N2O4S — CID 1494254

IUPAC(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(C)CSc3ccccc3C(=O)N2Cc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C27H28N2O4S/c1-18-9-11-19(12-10-18)16-29-25(30)21-7-5-6-8-24(21)34-17-27(29,2)26(31)28-22-14-13-20(32-3)15-23(22)33-4/h5-15H,16-17H2,1-4H3,(H,28,31)/t27-/m0/s1
InChIKeyYJMVEOIQEKXDGP-MHZLTWQESA-N
MW476.60 g/mol
LogP5.16
Rot. Bonds6

About (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (PubChem CID 1494254) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
PubChem CID1494254
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(C)CSc3ccccc3C(=O)N2Cc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C27H28N2O4S/c1-18-9-11-19(12-10-18)16-29-25(30)21-7-5-6-8-24(21)34-17-27(29,2)26(31)28-22-14-13-20(32-3)15-23(22)33-4/h5-15H,16-17H2,1-4H3,(H,28,31)/t27-/m0/s1
InChIKeyYJMVEOIQEKXDGP-MHZLTWQESA-N
XLogP5.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 3661659
N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 121238219
N-(2,4-dimethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 95905786
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
1-amino-N-(2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 65466971
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137
(4S)-N-(2,4-dimethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39337832
(2S)-N-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 7605329
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089379
N-(2,4-dimethoxyphenyl)-2-[5-(4-ethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]acetamide
CID 53000195
N-(2,4-dimethoxyphenyl)-1-phenylsulfanylcyclopropane-1-carboxamide
CID 100784930
N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxamide
CID 100779916

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The IUPAC name of (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (CID 1494254) is (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The canonical SMILES for (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is COc1ccc(NC(=O)[C@]2(C)CSc3ccccc3C(=O)N2Cc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The InChIKey is YJMVEOIQEKXDGP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-18-9-11-19(12-10-18)16-29-25(30)21-7-5-6-8-24(21)34-17-27(29,2)26(31)28-22-14-13-20(32-3)15-23(22)33-4/h5-15H,16-17H2,1-4H3,(H,28,31)/t27-/m0/s1.
What are the key properties of (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is sourced from PubChem (CID 1494254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).