2-amino-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 782618
• Molecular Formular: C16H13F3N4OS
• Molecular Mass: 366.3608296
• Monoisotopic Mass: 366.07621672
• SMILES: n1c(sc2c1c(cc(C(=O)NC(C(F)(F)F)c1cnccc1)c2)C)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N4OS/c1-8-5-10(6-11-12(8)22-15(20)25-11)14(24)23-13(16(17,18)19)9-3-2-4-21-7-9/h2-7,13H,1H3,(H2,20,22)(H,23,24)
• InChIKey: MGNPEDSLLINEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5872555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9851532
• LogD (pH = 7.4): 3.0769396
• Log P: 3.0781975
• Molar Refractivity: 87.8947 cm^3
• Polarizability: 33.01325 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -3.01
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4