N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 536855
• Molecular Formular: C17H26N6O2S
• Molecular Mass: 378.49234
• Monoisotopic Mass: 378.1837951
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)CC1N(CC(C)C)CCNC1=O
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C17H26N6O2S/c1-11(2)9-22-7-6-19-16(25)14(22)8-15(24)18-5-4-13-10-23-17(20-13)26-12(3)21-23/h10-11,14H,4-9H2,1-3H3,(H,18,24)(H,19,25)
• InChIKey: RDGYFXPAONSVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4494579
• LogD (pH = 7.4): 0.16093774
• Log P: 0.4768241
• Molar Refractivity: 120.5966 cm^3
• Polarizability: 38.24144 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -2.12
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 6