N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

C38H42N4O4S — CID 11763684

About N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide

N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11763684) has the molecular formula C38H42N4O4S and a molecular weight of 650.85 g/mol. Its IUPAC name is N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• PubChem CID: 11763684
• Molecular Formula: C38H42N4O4S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.29
• IUPAC Name: N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• SMILES: CN1CCCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C38H42N4O4S/c1-40-20-10-21-41(24-23-40)36(43)16-9-25-46-34-27-29(38(45)42-22-8-7-15-35-33(42)19-26-47-35)17-18-32(34)39-37(44)31-14-6-5-13-30(31)28-11-3-2-4-12-28/h2-6,11-14,17-19,26-27H,7-10,15-16,20-25H2,1H3,(H,39,44)
• InChIKey: AOIRKVVLTNNALR-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	6.97
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-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The IUPAC name of N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11763684) is N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

What is the SMILES notation for N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The canonical SMILES for N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is CN1CCCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1.

What is the InChIKey of N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The InChIKey is AOIRKVVLTNNALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4S/c1-40-20-10-21-41(24-23-40)36(43)16-9-25-46-34-27-29(38(45)42-22-8-7-15-35-33(42)19-26-47-35)17-18-32(34)39-37(44)31-14-6-5-13-30(31)28-11-3-2-4-12-28/h2-6,11-14,17-19,26-27H,7-10,15-16,20-25H2,1H3,(H,39,44).

What are the key properties of N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 650.85 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11763684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).