2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide

C24H22N2O3S — CID 19607875

IUPAC2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCS(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-17-7-2-3-8-20(17)23(27)25-19-13-11-18(12-14-19)24(28)26-15-6-16-30(29)22-10-5-4-9-21(22)26/h2-5,7-14H,6,15-16H2,1H3,(H,25,27)
InChIKeyWRHPPQZOFSXDOM-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.41
Rot. Bonds3

About 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide

2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide (PubChem CID 19607875) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide
PubChem CID19607875
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCS(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22N2O3S/c1-17-7-2-3-8-20(17)23(27)25-19-13-11-18(12-14-19)24(28)26-15-6-16-30(29)22-10-5-4-9-21(22)26/h2-5,7-14H,6,15-16H2,1H3,(H,25,27)
InChIKeyWRHPPQZOFSXDOM-UHFFFAOYSA-N
XLogP4.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide (CID 19607875) is 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCS(=O)c3ccccc32)cc1.
What is the InChIKey of 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide?
The InChIKey is WRHPPQZOFSXDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-17-7-2-3-8-20(17)23(27)25-19-13-11-18(12-14-19)24(28)26-15-6-16-30(29)22-10-5-4-9-21(22)26/h2-5,7-14H,6,15-16H2,1H3,(H,25,27).
What are the key properties of 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide?
2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide has a molecular weight of 418.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepine-5-carbonyl)phenyl]benzamide is sourced from PubChem (CID 19607875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).