N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide

C32H31FN4O4S — CID 42678165

About N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide

N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 42678165) has the molecular formula C32H31FN4O4S and a molecular weight of 586.69 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 42678165
• Molecular Formula: C32H31FN4O4S
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.21
• IUPAC Name: N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)c4cccs4)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C32H31FN4O4S/c1-41-26-12-7-23(8-13-26)32(40)37-16-3-15-36(17-18-37)28-14-11-25(35-31(39)29-4-2-19-42-29)20-27(28)30(38)34-21-22-5-9-24(33)10-6-22/h2,4-14,19-20H,3,15-18,21H2,1H3,(H,34,38)(H,35,39)
• InChIKey: VGCCGCUOCCHEAG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide (CID 42678165) is N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide is COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)c4cccs4)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1.

What is the InChIKey of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is VGCCGCUOCCHEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O4S/c1-41-26-12-7-23(8-13-26)32(40)37-16-3-15-36(17-18-37)28-14-11-25(35-31(39)29-4-2-19-42-29)20-27(28)30(38)34-21-22-5-9-24(33)10-6-22/h2,4-14,19-20H,3,15-18,21H2,1H3,(H,34,38)(H,35,39).

What are the key properties of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide?

N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 586.69 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42678165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).