N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 316041
• Molecular Formular: C15H17FN2OS2
• Molecular Mass: 324.4366832
• Monoisotopic Mass: 324.07663339
• SMILES: c1(nc(sc1)C)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C15H17FN2OS2/c1-11-18-14(10-21-11)15(19)17-7-4-8-20-9-12-5-2-3-6-13(12)16/h2-3,5-6,10H,4,7-9H2,1H3,(H,17,19)
• InChIKey: GNSMEDOIYAWMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{3-[(2-fluorobenzyl)thio]propyl}-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.648143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9869003
• LogD (pH = 7.4): 2.9869034
• Log P: 2.9869034
• Molar Refractivity: 86.0257 cm^3
• Polarizability: 32.43044 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.59
• LOG S: -3.78
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 7