1-(2-methoxyethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 700782
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)CC1)CCOC)cc(s2)C
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-8-20-10-13(18-16(20)24-11)7-17-15(22)12-3-4-14(21)19(9-12)5-6-23-2/h8,10,12H,3-7,9H2,1-2H3,(H,17,22)
• InChIKey: SRSGSHWZOKYHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.952839
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.085525274
• LogD (pH = 7.4): 0.10855417
• Log P: 0.10885609
• Molar Refractivity: 102.205 cm^3
• Polarizability: 34.619297 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.65
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5