N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase ID: 498241
• Molecular Formular: C14H14N4O2S2
• Molecular Mass: 334.41656
• Monoisotopic Mass: 334.05581771
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C14H14N4O2S2/c1-9-12(21-16-15-9)7-17(2)13(19)8-18-14(20)10-5-3-4-6-11(10)22-18/h3-6H,7-8H2,1-2H3
• InChIKey: OHTCUMTZGKHLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• Synonyms: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.005878
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2770206
• LogD (pH = 7.4): 1.2770214
• Log P: 1.2770215
• Molar Refractivity: 85.3916 cm^3
• Polarizability: 32.413204 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -3.02
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4