N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase ID: 575454
• Molecular Formular: C15H19N3OS2
• Molecular Mass: 321.46086
• Monoisotopic Mass: 321.09695424
• SMILES: c1(c(nns1)C)CN(C(=O)C(Sc1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)SC(C(=O)N(Cc1snnc1C)C)C
• InChI: InChI=1S/C15H19N3OS2/c1-10-5-7-13(8-6-10)20-12(3)15(19)18(4)9-14-11(2)16-17-21-14/h5-8,12H,9H2,1-4H3
• InChIKey: KCEMMZHVGDGBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• Synonyms: N-methyl-2-[(4-methylphenyl)thio]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0677269
• LogD (pH = 7.4): 3.0677278
• Log P: 3.0677278
• Molar Refractivity: 89.486 cm^3
• Polarizability: 33.841434 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.21
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5