2-(dimethylamino)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2-(3-methylphenyl)acetamide

• ChemBase ID: 552173
• Molecular Formular: C16H22N4OS2
• Molecular Mass: 350.50208
• Monoisotopic Mass: 350.12350334
• SMILES: s1c(nnc1C)SCCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCSc1nnc(s1)C)N(C)C
• InChI: InChI=1S/C16H22N4OS2/c1-11-6-5-7-13(10-11)14(20(3)4)15(21)17-8-9-22-16-19-18-12(2)23-16/h5-7,10,14H,8-9H2,1-4H3,(H,17,21)
• InChIKey: HTOJAPRINCKJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43072912
• LogD (pH = 7.4): 2.0057514
• Log P: 2.2873504
• Molar Refractivity: 98.487 cm^3
• Polarizability: 37.226902 Å^3
• Polar Surface Area: 58.12 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: 2.12
• LOG S: -3.57
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7