N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

C27H26ClFN4O3S — CID 43914288

About N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 43914288) has the molecular formula C27H26ClFN4O3S and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
• PubChem CID: 43914288
• Molecular Formula: C27H26ClFN4O3S
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
• SMILES: Cc1cccc(OCC(=O)NC(=S)Nc2cc(Cl)ccc2N2CCN(C(=O)c3ccccc3F)CC2)c1
• InChI: InChI=1S/C27H26ClFN4O3S/c1-18-5-4-6-20(15-18)36-17-25(34)31-27(37)30-23-16-19(28)9-10-24(23)32-11-13-33(14-12-32)26(35)21-7-2-3-8-22(21)29/h2-10,15-16H,11-14,17H2,1H3,(H2,30,31,34,37)
• InChIKey: FUQBZJHNOCRHNJ-UHFFFAOYSA-N
• XLogP: 4.64
• 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	541.05
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?

The IUPAC name of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 43914288) is N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

What is the SMILES notation for N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?

The canonical SMILES for N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2cc(Cl)ccc2N2CCN(C(=O)c3ccccc3F)CC2)c1.

What is the InChIKey of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?

The InChIKey is FUQBZJHNOCRHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-18-5-4-6-20(15-18)36-17-25(34)31-27(37)30-23-16-19(28)9-10-24(23)32-11-13-33(14-12-32)26(35)21-7-2-3-8-22(21)29/h2-10,15-16H,11-14,17H2,1H3,(H2,30,31,34,37).

What are the key properties of N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?

N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 541.05 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 43914288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).