N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

C30H27ClN4O3S — CID 17317391

About N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (PubChem CID 17317391) has the molecular formula C30H27ClN4O3S and a molecular weight of 559.09 g/mol. Its IUPAC name is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
• PubChem CID: 17317391
• Molecular Formula: C30H27ClN4O3S
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.15
• IUPAC Name: N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)o2)cc1Cl
• InChI: InChI=1S/C30H27ClN4O3S/c1-20-7-8-22(19-25(20)31)26-13-14-27(38-26)28(36)33-30(39)32-23-9-11-24(12-10-23)34-15-17-35(18-16-34)29(37)21-5-3-2-4-6-21/h2-14,19H,15-18H2,1H3,(H2,32,33,36,39)
• InChIKey: PPOXAZRQVFVRQV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.00
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-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (CID 17317391) is N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)o2)cc1Cl.

What is the InChIKey of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

The InChIKey is PPOXAZRQVFVRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O3S/c1-20-7-8-22(19-25(20)31)26-13-14-27(38-26)28(36)33-30(39)32-23-9-11-24(12-10-23)34-15-17-35(18-16-34)29(37)21-5-3-2-4-6-21/h2-14,19H,15-18H2,1H3,(H2,32,33,36,39).

What are the key properties of N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?

N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide has a molecular weight of 559.09 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 17317391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).