N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

C37H44N4O3S — CID 11262100

About N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11262100) has the molecular formula C37H44N4O3S and a molecular weight of 624.85 g/mol. Its IUPAC name is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• PubChem CID: 11262100
• Molecular Formula: C37H44N4O3S
• Molecular Weight: 624.85 g/mol
• Exact Mass: 624.31
• IUPAC Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• SMILES: CN(C)CCN(C)CCCCOc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C37H44N4O3S/c1-39(2)23-24-40(3)21-11-12-25-44-34-27-29(37(43)41-22-10-9-17-35-33(41)20-26-45-35)18-19-32(34)38-36(42)31-16-8-7-15-30(31)28-13-5-4-6-14-28/h4-8,13-16,18-20,26-27H,9-12,17,21-25H2,1-3H3,(H,38,42)
• InChIKey: CBWPDTJPGBXARO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.85
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11262100) is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

What is the SMILES notation for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The canonical SMILES for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is CN(C)CCN(C)CCCCOc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1.

What is the InChIKey of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The InChIKey is CBWPDTJPGBXARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O3S/c1-39(2)23-24-40(3)21-11-12-25-44-34-27-29(37(43)41-22-10-9-17-35-33(41)20-26-45-35)18-19-32(34)38-36(42)31-16-8-7-15-30(31)28-13-5-4-6-14-28/h4-8,13-16,18-20,26-27H,9-12,17,21-25H2,1-3H3,(H,38,42).

What are the key properties of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 624.85 g/mol, XLogP of 7.30, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11262100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).