N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase ID: 459547
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: s1c(nnc1CCCNC(=O)C(c1c(C)cccc1)N(C)C)N
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCc1nnc(s1)N)C
• InChI: InChI=1S/C16H23N5OS/c1-11-7-4-5-8-12(11)14(21(2)3)15(22)18-10-6-9-13-19-20-16(17)23-13/h4-5,7-8,14H,6,9-10H2,1-3H3,(H2,17,20)(H,18,22)
• InChIKey: WXQKPNIWDLXCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41088367
• LogD (pH = 7.4): 1.1851302
• Log P: 1.4884206
• Molar Refractivity: 95.0896 cm^3
• Polarizability: 35.36506 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.01
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7