N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 865181
• Molecular Formular: C16H21N3O2S2
• Molecular Mass: 351.48684
• Monoisotopic Mass: 351.10751893
• SMILES: s1c(nnc1C)SCC(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)CSc1nnc(s1)C)COc1c(C)cccc1C
• InChI: InChI=1S/C16H21N3O2S2/c1-10-6-5-7-11(2)15(10)21-8-12(3)17-14(20)9-22-16-19-18-13(4)23-16/h5-7,12H,8-9H2,1-4H3,(H,17,20)
• InChIKey: XWEYPXIIJOSRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8546717
• LogD (pH = 7.4): 2.854674
• Log P: 2.854674
• Molar Refractivity: 96.0666 cm^3
• Polarizability: 36.328106 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.05
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7