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

C38H44N4O4S — CID 139750466

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

N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (PubChem CID 139750466) has the molecular formula C38H44N4O4S and a molecular weight of 652.86 g/mol. Its IUPAC name is N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• PubChem CID: 139750466
• Molecular Formula: C38H44N4O4S
• Molecular Weight: 652.86 g/mol
• Exact Mass: 652.31
• IUPAC Name: N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
• SMILES: O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCCCN1CCN(CCO)CC1)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C38H44N4O4S/c43-25-24-41-22-20-40(21-23-41)18-8-9-26-46-35-28-30(38(45)42-19-7-6-14-36-34(42)17-27-47-36)15-16-33(35)39-37(44)32-13-5-4-12-31(32)29-10-2-1-3-11-29/h1-5,10-13,15-17,27-28,43H,6-9,14,18-26H2,(H,39,44)
• InChIKey: MSPUNZVAWLILCR-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.86
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The IUPAC name of N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide (CID 139750466) is N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]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-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide?

The canonical SMILES for N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1OCCCCN1CCN(CCO)CC1)c1ccccc1-c1ccccc1.

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

The InChIKey is MSPUNZVAWLILCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O4S/c43-25-24-41-22-20-40(21-23-41)18-8-9-26-46-35-28-30(38(45)42-19-7-6-14-36-34(42)17-27-47-36)15-16-33(35)39-37(44)32-13-5-4-12-31(32)29-10-2-1-3-11-29/h1-5,10-13,15-17,27-28,43H,6-9,14,18-26H2,(H,39,44).

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

N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide has a molecular weight of 652.86 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide is sourced from PubChem (CID 139750466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).