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

C37H40N4O4S — CID 11490613

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

N-[2-[4-(4-methylpiperazin-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 11490613) has the molecular formula C37H40N4O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is N-[2-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• PubChem CID: 11490613
• Molecular Formula: C37H40N4O4S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.28
• IUPAC Name: N-[2-[4-(4-methylpiperazin-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• SMILES: CN1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C37H40N4O4S/c1-39-20-22-40(23-21-39)35(42)15-9-24-45-33-26-28(37(44)41-19-8-7-14-34-32(41)18-25-46-34)16-17-31(33)38-36(43)30-13-6-5-12-29(30)27-10-3-2-4-11-27/h2-6,10-13,16-18,25-26H,7-9,14-15,19-24H2,1H3,(H,38,43)
• InChIKey: YPSIHJNQRAZCEE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	6.58
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-methylpiperazin-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-methylpiperazin-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 11490613) is N-[2-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is CN1CCN(C(=O)CCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1.

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

The InChIKey is YPSIHJNQRAZCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4S/c1-39-20-22-40(23-21-39)35(42)15-9-24-45-33-26-28(37(44)41-19-8-7-14-34-32(41)18-25-46-34)16-17-31(33)38-36(43)30-13-6-5-12-29(30)27-10-3-2-4-11-27/h2-6,10-13,16-18,25-26H,7-9,14-15,19-24H2,1H3,(H,38,43).

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

N-[2-[4-(4-methylpiperazin-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 636.82 g/mol, XLogP of 6.58, 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-methylpiperazin-1-yl)-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 11490613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).