2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 375873
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cs1)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2S/c27-20(14-19-22(28)24-12-13-26(19)17-8-4-5-9-17)23-11-10-21-25-18(15-29-21)16-6-2-1-3-7-16/h1-3,6-7,15,17,19H,4-5,8-14H2,(H,23,27)(H,24,28)
• InChIKey: NLEZEYTXCOFRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
• Synonyms: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.930776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30212817
• LogD (pH = 7.4): 1.9575428
• Log P: 2.3382697
• Molar Refractivity: 113.0956 cm^3
• Polarizability: 45.47398 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -3.44
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7