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

C28H27ClN4O2S — CID 17317851

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

(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17317851) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 17317851
• Molecular Formula: C28H27ClN4O2S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.15
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C28H27ClN4O2S/c1-20-4-2-3-5-25(20)27(35)33-18-16-32(17-19-33)24-13-11-23(12-14-24)30-28(36)31-26(34)15-8-21-6-9-22(29)10-7-21/h2-15H,16-19H2,1H3,(H2,30,31,34,36)/b15-8+
• InChIKey: GJHONEFABPJZDS-OVCLIPMQSA-N
• XLogP: 5.14
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide (CID 17317851) is (E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1.

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

The InChIKey is GJHONEFABPJZDS-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c1-20-4-2-3-5-25(20)27(35)33-18-16-32(17-19-33)24-13-11-23(12-14-24)30-28(36)31-26(34)15-8-21-6-9-22(29)10-7-21/h2-15H,16-19H2,1H3,(H2,30,31,34,36)/b15-8+.

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

(E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 519.07 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17317851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).