N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetamide

• ChemBase ID: 855796
• Molecular Formular: C19H24N6O2S
• Molecular Mass: 400.49786
• Monoisotopic Mass: 400.16814504
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(CC(=O)Nc2sc(nn2)COC)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H24N6O2S/c1-12-4-3-5-14-17(12)22-18(20-14)13-6-8-25(9-7-13)10-15(26)21-19-24-23-16(28-19)11-27-2/h3-5,13H,6-11H2,1-2H3,(H,20,22)(H,21,24,26)
• InChIKey: NIJJGHQMWTZKPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetamide
• Synonyms: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18811
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.15281153
• LogD (pH = 7.4): 1.6397457
• Log P: 1.7031404
• Molar Refractivity: 110.2372 cm^3
• Polarizability: 42.12365 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.98
• LOG S: -3.81
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 6