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

C31H34N4O2S — CID 17317826

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

(E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17317826) has the molecular formula C31H34N4O2S and a molecular weight of 526.71 g/mol. Its IUPAC name is (E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 17317826
• Molecular Formula: C31H34N4O2S
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.24
• IUPAC Name: (E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)CC2)cc1
• InChI: InChI=1S/C31H34N4O2S/c1-22(2)25-11-6-24(7-12-25)8-17-29(36)33-31(38)32-27-13-15-28(16-14-27)34-18-20-35(21-19-34)30(37)26-9-4-23(3)5-10-26/h4-17,22H,18-21H2,1-3H3,(H2,32,33,36,38)/b17-8+
• InChIKey: FPZKFBJCGLWRMX-CAOOACKPSA-N
• XLogP: 5.61
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	5.61
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)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17317826) is (E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)CC2)cc1.

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

The InChIKey is FPZKFBJCGLWRMX-CAOOACKPSA-N. The full InChI is InChI=1S/C31H34N4O2S/c1-22(2)25-11-6-24(7-12-25)8-17-29(36)33-31(38)32-27-13-15-28(16-14-27)34-18-20-35(21-19-34)30(37)26-9-4-23(3)5-10-26/h4-17,22H,18-21H2,1-3H3,(H2,32,33,36,38)/b17-8+.

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

(E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 526.71 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17317826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).