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

• ChemBase ID: 687474
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: n1c(scc1CNC(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C21H28N4O2S/c1-14(2)21-24-17(13-28-21)11-23-19(26)10-18-20(27)22-8-9-25(18)12-16-6-4-15(3)5-7-16/h4-7,13-14,18H,8-12H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: COYXBDKJOBMGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2740954
• LogD (pH = 7.4): 2.2732992
• Log P: 2.3262663
• Molar Refractivity: 110.6655 cm^3
• Polarizability: 42.85555 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: -2.88
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6