5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

C31H28N2O3S — CID 20861018

About 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20861018) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 20861018
• Molecular Formula: C31H28N2O3S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.18
• IUPAC Name: 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC(CCc1ccccc1)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O
• InChI: InChI=1S/C31H28N2O3S/c1-22(16-17-23-10-4-2-5-11-23)32-30(34)25-18-19-29-27(20-25)33(21-24-12-6-3-7-13-24)31(35)26-14-8-9-15-28(26)37(29)36/h2-15,18-20,22H,16-17,21H2,1H3,(H,32,34)
• InChIKey: NAQGWXVYYDZZRW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20861018) is 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(CCc1ccccc1)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O.

What is the InChIKey of 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is NAQGWXVYYDZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-22(16-17-23-10-4-2-5-11-23)32-30(34)25-18-19-29-27(20-25)33(21-24-12-6-3-7-13-24)31(35)26-14-8-9-15-28(26)37(29)36/h2-15,18-20,22H,16-17,21H2,1H3,(H,32,34).

What are the key properties of 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide?

5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20861018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).