1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 647832
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H17N5O2S/c24-16(14-11-22-9-10-26-18(22)20-14)21-7-5-12(6-8-21)23-15-4-2-1-3-13(15)19-17(23)25/h1-4,9-12H,5-8H2,(H,19,25)
• InChIKey: WZNZHIDPZLUBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5041081
• LogD (pH = 7.4): 1.5041372
• Log P: 1.504139
• Molar Refractivity: 110.5859 cm^3
• Polarizability: 36.385612 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -5.21
• Polar Surface Area: 75.4 Å^2
• Rotatable Bonds: 2