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

• ChemBase ID: 492099
• Molecular Formular: C22H29N5OS2
• Molecular Mass: 443.62856
• Monoisotopic Mass: 443.18135257
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2nccs2)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1c1nccs1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C22H29N5OS2/c28-21(25-10-5-2-1-3-6-11-25)19-18(27-13-15-30-22(27)24-19)16-26-12-7-4-8-17(26)20-23-9-14-29-20/h9,13-15,17H,1-8,10-12,16H2
• InChIKey: SZWWIEONGAJXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC Traditional name: 1-(5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• Synonyms: 6-(1-azocanylcarbonyl)-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): 3.0754018
• LogD (pH = 7.4): 3.584229
• Log P: 3.5967495
• Molar Refractivity: 132.8117 cm^3
• Polarizability: 46.219223 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: 3.21
• LOG S: -3.4
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4