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

• ChemBase ID: 357659
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C14H15N5OS/c20-13(11-9-19-6-7-21-14(19)17-11)18-5-1-2-10(8-18)12-15-3-4-16-12/h3-4,6-7,9-10H,1-2,5,8H2,(H,15,16)
• InChIKey: UHVGTMQXEZWDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15124701
• LogD (pH = 7.4): 0.8645712
• Log P: 0.90729785
• Molar Refractivity: 91.0499 cm^3
• Polarizability: 29.763226 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.13
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2