5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 375350
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)CO)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OCC1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-24(10-7-17-5-3-2-4-6-17)21(28)20-19(26-13-14-29-22(26)23-20)15-25-11-8-18(16-27)9-12-25/h2-6,13-14,18,27H,7-12,15-16H2,1H3
• InChIKey: DEVWWPRKTQOCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: 5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: 5-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 128.3423 cm^3
• Polarizability: 44.242584 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.467189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47851887
• LogD (pH = 7.4): 1.9372497
• Log P: 2.130286

供应商提供(Chembridge)

• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.31