1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 779606
• Molecular Formular: C20H25N5OS2
• Molecular Mass: 415.5754
• Monoisotopic Mass: 415.15005245
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nccs2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1nccs1)ccs2)N1CCCCC1
• InChI: InChI=1S/C20H25N5OS2/c26-19(23-8-3-1-4-9-23)17-16(25-11-13-28-20(25)22-17)14-24-10-5-2-6-15(24)18-21-7-12-27-18/h7,11-13,15H,1-6,8-10,14H2
• InChIKey: XGDBWFIORZXYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 6-(1-piperidinylcarbonyl)-5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1862645
• LogD (pH = 7.4): 2.6950917
• Log P: 2.7076123
• Molar Refractivity: 123.6097 cm^3
• Polarizability: 42.549866 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -3.1
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4