2-(ethylamino)-4-methyl-N-[(2,3,6-trifluorophenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 737205
• Molecular Formular: C14H14F3N3OS
• Molecular Mass: 329.3406696
• Monoisotopic Mass: 329.08096774
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCc1c(c(ccc1F)F)F
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)NCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C14H14F3N3OS/c1-3-18-14-20-7(2)12(22-14)13(21)19-6-8-9(15)4-5-10(16)11(8)17/h4-5H,3,6H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: YFDIBJFTMNLBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-4-methyl-N-[(2,3,6-trifluorophenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-4-methyl-N-[(2,3,6-trifluorophenyl)methyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-4-methyl-N-(2,3,6-trifluorobenzyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.498563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6363895
• LogD (pH = 7.4): 2.636574
• Log P: 2.6365795
• Molar Refractivity: 79.2946 cm^3
• Polarizability: 28.272625 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.53
• LOG S: -5.19
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3