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

• ChemBase ID: 578249
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H18N6O2S/c17-13(23)10-20-5-3-18-14(20)11-2-1-4-21(8-11)15(24)12-9-22-6-7-25-16(22)19-12/h3,5-7,9,11H,1-2,4,8,10H2,(H2,17,23)
• InChIKey: VDADFOUJKWHKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.335414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82749754
• LogD (pH = 7.4): -0.22261222
• Log P: -0.1979854
• Molar Refractivity: 103.8534 cm^3
• Polarizability: 34.703793 Å^3
• Polar Surface Area: 98.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.94
• Polar Surface Area: 98.52 Å^2
• Rotatable Bonds: 4