N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(phenylsulfanyl)ethyl]propanamide

• ChemBase ID: 749376
• Molecular Formular: C16H20N2OS2
• Molecular Mass: 320.4728
• Monoisotopic Mass: 320.10170527
• SMILES: n1c(c(sc1)CCC(=O)N(CCSc1ccccc1)C)C
• Canonical SMILES: O=C(N(CCSc1ccccc1)C)CCc1scnc1C
• InChI: InChI=1S/C16H20N2OS2/c1-13-15(21-12-17-13)8-9-16(19)18(2)10-11-20-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: KUAOCHHSOBMBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(phenylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(phenylsulfanyl)ethyl]propanamide
• Synonyms: N-methyl-3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(phenylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7884939
• LogD (pH = 7.4): 2.7888231
• Log P: 2.7888272
• Molar Refractivity: 90.3713 cm^3
• Polarizability: 34.753952 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -3.8
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 7