4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

C26H26N2O4S — CID 3661659

IUPAC4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2(C)CSc3ccccc3C(=O)N2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-26(25(30)27-21-14-13-19(31-2)15-22(21)32-3)17-33-23-12-8-7-11-20(23)24(29)28(26)16-18-9-5-4-6-10-18/h4-15H,16-17H2,1-3H3,(H,27,30)
InChIKeyJFZBYEHEHBGRIA-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.85
Rot. Bonds6

About 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide

4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (PubChem CID 3661659) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
PubChem CID3661659
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2(C)CSc3ccccc3C(=O)N2Cc2ccccc2)c(OC)c1
InChIInChI=1S/C26H26N2O4S/c1-26(25(30)27-21-14-13-19(31-2)15-22(21)32-3)17-33-23-12-8-7-11-20(23)24(29)28(26)16-18-9-5-4-6-10-18/h4-15H,16-17H2,1-3H3,(H,27,30)
InChIKeyJFZBYEHEHBGRIA-UHFFFAOYSA-N
XLogP4.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2,4-dimethoxyphenyl)-3-methyl-4-[(4-methylphenyl)methyl]-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 1494254
N-(2,4-dimethoxyphenyl)-4-[2-(1H-indol-3-yl)ethyl]-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
CID 121238219
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
N-(2,4-dimethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 95905786
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
N-(2,4-dimethoxyphenyl)-1-phenylsulfanylcyclopropane-1-carboxamide
CID 100784930
1-amino-N-(2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 65466971
(4S)-N-(2,4-dimethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39337832
4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 42415106
1-N'-(2,4-dimethoxyphenyl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979218
4-(3-benzyl-2-oxoimidazolidin-1-yl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
CID 53098611
5-benzyl-N-(2,4-dimethoxyphenyl)-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53086333

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The IUPAC name of 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide (CID 3661659) is 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The canonical SMILES for 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is COc1ccc(NC(=O)C2(C)CSc3ccccc3C(=O)N2Cc2ccccc2)c(OC)c1.
What is the InChIKey of 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
The InChIKey is JFZBYEHEHBGRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-26(25(30)27-21-14-13-19(31-2)15-22(21)32-3)17-33-23-12-8-7-11-20(23)24(29)28(26)16-18-9-5-4-6-10-18/h4-15H,16-17H2,1-3H3,(H,27,30).
What are the key properties of 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide?
4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,4-dimethoxyphenyl)-3-methyl-5-oxo-2H-1,4-benzothiazepine-3-carboxamide is sourced from PubChem (CID 3661659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).