1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 837310
• Molecular Formular: C20H21N3O2S2
• Molecular Mass: 399.52964
• Monoisotopic Mass: 399.10751893
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H21N3O2S2/c1-13-17(23-10-11-27-20(23)21-13)19(25)22-9-3-4-15(12-22)18(24)14-5-7-16(26-2)8-6-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3
• InChIKey: WGGAAXNNAAIKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: {1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390343
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7532575
• LogD (pH = 7.4): 2.7540784
• Log P: 2.7540886
• Molar Refractivity: 121.6571 cm^3
• Polarizability: 41.44823 Å^3
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -5.19
• Polar Surface Area: 54.68 Å^2
• Rotatable Bonds: 3