2-(dimethyl-1,3-thiazol-5-yl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide

• ChemBase ID: 646978
• Molecular Formular: C13H18N4OS3
• Molecular Mass: 342.50322
• Monoisotopic Mass: 342.06427422
• SMILES: c1(sc(nc1C)C)CC(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C13H18N4OS3/c1-8-11(20-9(2)15-8)7-12(18)14-5-4-6-19-13-17-16-10(3)21-13/h4-7H2,1-3H3,(H,14,18)
• InChIKey: KIPVIPBTOBDZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0399923
• LogD (pH = 7.4): 1.0418515
• Log P: 1.0418752
• Molar Refractivity: 89.1169 cm^3
• Polarizability: 33.476242 Å^3
• Polar Surface Area: 67.77 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: 1.58
• LOG S: -3.05
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 7