N-(5-hydroxypentyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 341159
• Molecular Formular: C18H18F3N3O2S
• Molecular Mass: 397.4146296
• Monoisotopic Mass: 397.10718249
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S/c19-18(20,21)13-6-4-5-12(9-13)14-10-24-15(11-27-17(24)23-14)16(26)22-7-2-1-3-8-25/h4-6,9-11,25H,1-3,7-8H2,(H,22,26)
• InChIKey: FLMXNCPQJNBHEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-hydroxypentyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(5-hydroxypentyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(5-hydroxypentyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0286543
• LogD (pH = 7.4): 3.030261
• Log P: 3.0302815
• Molar Refractivity: 108.5062 cm^3
• Polarizability: 36.689476 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.83
• LOG S: -5.37
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 8