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

C25H22Cl2N4O3S — CID 17318032

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

(E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17318032) has the molecular formula C25H22Cl2N4O3S and a molecular weight of 529.45 g/mol. Its IUPAC name is (E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
• PubChem CID: 17318032
• Molecular Formula: C25H22Cl2N4O3S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 528.08
• IUPAC Name: (E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
• InChI: InChI=1S/C25H22Cl2N4O3S/c26-18-6-3-17(4-7-18)5-10-23(32)29-25(35)28-19-8-9-21(20(27)16-19)30-11-13-31(14-12-30)24(33)22-2-1-15-34-22/h1-10,15-16H,11-14H2,(H2,28,29,32,35)/b10-5+
• InChIKey: WLOLTHCDUHSRSD-BJMVGYQFSA-N
• XLogP: 5.08
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	5.08
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-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17318032) is (E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1.

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

The InChIKey is WLOLTHCDUHSRSD-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3S/c26-18-6-3-17(4-7-18)5-10-23(32)29-25(35)28-19-8-9-21(20(27)16-19)30-11-13-31(14-12-30)24(33)22-2-1-15-34-22/h1-10,15-16H,11-14H2,(H2,28,29,32,35)/b10-5+.

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

(E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 529.45 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17318032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).