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

C29H32N4O3S — CID 17334751

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

(E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17334751) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• PubChem CID: 17334751
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• SMILES: CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1
• InChI: InChI=1S/C29H32N4O3S/c1-21(2)20-28(35)33-18-16-32(17-19-33)24-10-8-23(9-11-24)30-29(37)31-27(34)15-13-25-12-14-26(36-25)22-6-4-3-5-7-22/h3-15,21H,16-20H2,1-2H3,(H2,30,31,34,37)/b15-13+
• InChIKey: ZMKODWLQPNBONQ-FYWRMAATSA-N
• XLogP: 5.17
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.17
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 (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17334751) is (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1.

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

The InChIKey is ZMKODWLQPNBONQ-FYWRMAATSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-21(2)20-28(35)33-18-16-32(17-19-33)24-10-8-23(9-11-24)30-29(37)31-27(34)15-13-25-12-14-26(36-25)22-6-4-3-5-7-22/h3-15,21H,16-20H2,1-2H3,(H2,30,31,34,37)/b15-13+.

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

(E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 516.67 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17334751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).