N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C28H30N4O3S — CID 71951984

About N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 71951984) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• PubChem CID: 71951984
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• SMILES: CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccccc4)o3)cc2)CC1
• InChI: InChI=1S/C28H30N4O3S/c1-2-6-27(34)32-19-17-31(18-20-32)23-11-9-22(10-12-23)29-28(36)30-26(33)16-14-24-13-15-25(35-24)21-7-4-3-5-8-21/h3-5,7-16H,2,6,17-20H2,1H3,(H2,29,30,33,36)
• InChIKey: BYGVFWRPIPOFIH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.92
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The IUPAC name of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 71951984) is N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The canonical SMILES for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccccc4)o3)cc2)CC1.

What is the InChIKey of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The InChIKey is BYGVFWRPIPOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-2-6-27(34)32-19-17-31(18-20-32)23-11-9-22(10-12-23)29-28(36)30-26(33)16-14-24-13-15-25(35-24)21-7-4-3-5-8-21/h3-5,7-16H,2,6,17-20H2,1H3,(H2,29,30,33,36).

What are the key properties of N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 502.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 71951984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).