N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 569290
• Molecular Formular: C13H18N4OS2
• Molecular Mass: 310.43822
• Monoisotopic Mass: 310.09220322
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C13H18N4OS2/c1-4-5-10-12(20-16-15-10)13(18)17(3)7-6-11-9(2)14-8-19-11/h8H,4-7H2,1-3H3
• InChIKey: BMIBTJZUIWEMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-propyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2042987
• LogD (pH = 7.4): 2.2046225
• Log P: 2.2046266
• Molar Refractivity: 81.8933 cm^3
• Polarizability: 30.296091 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -2.66
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6