2-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 338674
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H19N5OS/c25-18(16-12-24-8-9-26-19(24)22-16)23-7-3-4-13(11-23)10-17-20-14-5-1-2-6-15(14)21-17/h1-2,5-6,8-9,12-13H,3-4,7,10-11H2,(H,20,21)
• InChIKey: UXXZUXOIRJVKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-{[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1875277
• LogD (pH = 7.4): 2.41864
• Log P: 2.4226737
• Molar Refractivity: 111.6577 cm^3
• Polarizability: 39.041206 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -5.5
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3