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

C29H26N4O4S — CID 17313460

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

(E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17313460) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is (E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• PubChem CID: 17313460
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: (E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
• InChI: InChI=1S/C29H26N4O4S/c34-27(15-13-24-12-14-25(37-24)21-5-2-1-3-6-21)31-29(38)30-22-8-10-23(11-9-22)32-16-18-33(19-17-32)28(35)26-7-4-20-36-26/h1-15,20H,16-19H2,(H2,30,31,34,38)/b15-13+
• InChIKey: YMCNBPBNVXHHDE-FYWRMAATSA-N
• XLogP: 5.03
• TPSA: 90.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17313460) is (E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1.

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

The InChIKey is YMCNBPBNVXHHDE-FYWRMAATSA-N. The full InChI is InChI=1S/C29H26N4O4S/c34-27(15-13-24-12-14-25(37-24)21-5-2-1-3-6-21)31-29(38)30-22-8-10-23(11-9-22)32-16-18-33(19-17-32)28(35)26-7-4-20-36-26/h1-15,20H,16-19H2,(H2,30,31,34,38)/b15-13+.

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

(E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 526.62 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17313460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).