2-(methylsulfanyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 706082
• Molecular Formular: C13H15N3OS2
• Molecular Mass: 293.4077
• Monoisotopic Mass: 293.06565412
• SMILES: c1(nc(sc1)SC)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CSc1scc(n1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C13H15N3OS2/c1-9(6-10-4-3-5-14-7-10)15-12(17)11-8-19-13(16-11)18-2/h3-5,7-9H,6H2,1-2H3,(H,15,17)
• InChIKey: DCOUWTZHHOJFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-(1-methyl-2-pyridin-3-ylethyl)-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5261614
• LogD (pH = 7.4): 2.6154094
• Log P: 2.6167092
• Molar Refractivity: 78.7312 cm^3
• Polarizability: 30.105988 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -1.15
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5