N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 856823
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: n1c(c(sc1CNC(=O)CC1N(CC(C)C)CCNC1=O)C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C16H26N4O2S/c1-10(2)9-20-6-5-17-16(22)13(20)7-14(21)18-8-15-19-11(3)12(4)23-15/h10,13H,5-9H2,1-4H3,(H,17,22)(H,18,21)
• InChIKey: MIBPEJRIKJOGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0931091
• LogD (pH = 7.4): 0.46738234
• Log P: 0.73501354
• Molar Refractivity: 90.6108 cm^3
• Polarizability: 35.133068 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -1.61
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5