N-methyl-3-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 662227
• Molecular Formular: C13H16N2OS3
• Molecular Mass: 312.47394
• Monoisotopic Mass: 312.04247614
• SMILES: n1c(scc1CN(C(=O)CCSC)C)c1sccc1
• Canonical SMILES: CSCCC(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C13H16N2OS3/c1-15(12(16)5-7-17-2)8-10-9-19-13(14-10)11-4-3-6-18-11/h3-4,6,9H,5,7-8H2,1-2H3
• InChIKey: DFSWKRVKYZXADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-(methylsulfanyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: N-methyl-3-(methylthio)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.741837
• LogD (pH = 7.4): 2.7418628
• Log P: 2.7418633
• Molar Refractivity: 92.6308 cm^3
• Polarizability: 32.38307 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.52
• LOG S: -3.63
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6