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

• ChemBase ID: 360522
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: n1c(scc1CNC(=O)CC1N(Cc2ccc(cc2)OCC)CCNC1=O)C(C)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C22H30N4O3S/c1-4-29-18-7-5-16(6-8-18)13-26-10-9-23-21(28)19(26)11-20(27)24-12-17-14-30-22(25-17)15(2)3/h5-8,14-15,19H,4,9-13H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: SLTNROFCOFYVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4496975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2834772
• LogD (pH = 7.4): 1.9887909
• Log P: 2.0119815
• Molar Refractivity: 116.8361 cm^3
• Polarizability: 45.462166 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -2.8
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6