5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C31H28N2O2S — CID 3676381

About 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3676381) has the molecular formula C31H28N2O2S and a molecular weight of 492.64 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 3676381
• Molecular Formula: C31H28N2O2S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.19
• IUPAC Name: 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2S3)cc1
• InChI: InChI=1S/C31H28N2O2S/c1-20-9-12-23(13-10-20)18-32-30(34)24-14-15-29-27(17-24)33(19-25-16-21(2)8-11-22(25)3)31(35)26-6-4-5-7-28(26)36-29/h4-17H,18-19H2,1-3H3,(H,32,34)
• InChIKey: VFUSFCALQXDUIZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3676381) is 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2S3)cc1.

What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is VFUSFCALQXDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2S/c1-20-9-12-23(13-10-20)18-32-30(34)24-14-15-29-27(17-24)33(19-25-16-21(2)8-11-22(25)3)31(35)26-6-4-5-7-28(26)36-29/h4-17H,18-19H2,1-3H3,(H,32,34).

What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethylphenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3676381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).