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

• ChemBase ID: 681995
• Molecular Formular: C19H21F3N4OS
• Molecular Mass: 410.4564496
• Monoisotopic Mass: 410.13881697
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C19H21F3N4OS/c1-3-25(4-2)9-8-23-17(27)16-12-28-18-24-15(11-26(16)18)13-6-5-7-14(10-13)19(20,21)22/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,23,27)
• InChIKey: XVFQIGKLJRSEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20770882
• LogD (pH = 7.4): 1.7826707
• Log P: 3.4307528
• Molar Refractivity: 115.6192 cm^3
• Polarizability: 39.361557 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.98
• LOG S: -5.75
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4