2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 501095
• Molecular Formular: C20H24ClFN4O2S
• Molecular Mass: 438.9465632
• Monoisotopic Mass: 438.12925293
• SMILES: n1c(scc1CNC(=O)CC1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C20H24ClFN4O2S/c1-12(2)20-25-15(11-29-20)9-24-18(27)8-17-19(28)23-5-6-26(17)10-13-3-4-14(22)7-16(13)21/h3-4,7,11-12,17H,5-6,8-10H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: LAQXEYUHTYMFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.40069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4475048
• LogD (pH = 7.4): 2.557969
• Log P: 2.5595915
• Molar Refractivity: 110.6455 cm^3
• Polarizability: 42.727936 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: 3.45
• LOG S: -2.88
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6