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

C28H27ClN4O3S — CID 17317473

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

(E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 17317473) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is (E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 17317473
• Molecular Formula: C28H27ClN4O3S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.15
• IUPAC Name: (E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C28H27ClN4O3S/c1-36-23-13-6-20(7-14-23)8-15-26(34)31-28(37)30-24-4-2-3-5-25(24)32-16-18-33(19-17-32)27(35)21-9-11-22(29)12-10-21/h2-15H,16-19H2,1H3,(H2,30,31,34,37)/b15-8+
• InChIKey: IOMVUVASJZUCDV-OVCLIPMQSA-N
• XLogP: 4.84
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 17317473) is (E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.

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

The InChIKey is IOMVUVASJZUCDV-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-36-23-13-6-20(7-14-23)8-15-26(34)31-28(37)30-24-4-2-3-5-25(24)32-16-18-33(19-17-32)27(35)21-9-11-22(29)12-10-21/h2-15H,16-19H2,1H3,(H2,30,31,34,37)/b15-8+.

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

(E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 535.07 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17317473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).