N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide

C33H34N4O4S — CID 42675329

About N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 42675329) has the molecular formula C33H34N4O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 42675329
• Molecular Formula: C33H34N4O4S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.23
• IUPAC Name: N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)c4cccs4)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C33H34N4O4S/c1-35(23-24-8-4-3-5-9-24)33(40)28-22-26(34-31(38)30-10-6-21-42-30)13-16-29(28)36-17-7-18-37(20-19-36)32(39)25-11-14-27(41-2)15-12-25/h3-6,8-16,21-22H,7,17-20,23H2,1-2H3,(H,34,38)
• InChIKey: WPIIVXFHWLILIV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
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-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide (CID 42675329) is N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide is COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)c4cccs4)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1.

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

The InChIKey is WPIIVXFHWLILIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S/c1-35(23-24-8-4-3-5-9-24)33(40)28-22-26(34-31(38)30-10-6-21-42-30)13-16-29(28)36-17-7-18-37(20-19-36)32(39)25-11-14-27(41-2)15-12-25/h3-6,8-16,21-22H,7,17-20,23H2,1-2H3,(H,34,38).

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

N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 582.73 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(methyl)carbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42675329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).