N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C27H23ClN4O3S — CID 1254630

About N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1254630) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
• PubChem CID: 1254630
• Molecular Formula: C27H23ClN4O3S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2ccccc2o1
• InChI: InChI=1S/C27H23ClN4O3S/c28-20-7-5-18(6-8-20)26(34)32-15-13-31(14-16-32)22-11-9-21(10-12-22)29-27(36)30-25(33)24-17-19-3-1-2-4-23(19)35-24/h1-12,17H,13-16H2,(H2,29,30,33,36)
• InChIKey: YEALTMUNAPHLOE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1254630) is N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cc2ccccc2o1.

What is the InChIKey of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

The InChIKey is YEALTMUNAPHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c28-20-7-5-18(6-8-20)26(34)32-15-13-31(14-16-32)22-11-9-21(10-12-22)29-27(36)30-25(33)24-17-19-3-1-2-4-23(19)35-24/h1-12,17H,13-16H2,(H2,29,30,33,36).

What are the key properties of N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?

N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1254630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).