N-(1,3,4-thiadiazol-2-yl)-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 818873
• Molecular Formular: C18H19N5OS2
• Molecular Mass: 385.50636
• Monoisotopic Mass: 385.10310225
• SMILES: c1(NC(=O)c2cc(CN3C(c4nccs4)CCCC3)ccc2)scnn1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1nccs1)Nc1scnn1
• InChI: InChI=1S/C18H19N5OS2/c24-16(21-18-22-20-12-26-18)14-5-3-4-13(10-14)11-23-8-2-1-6-15(23)17-19-7-9-25-17/h3-5,7,9-10,12,15H,1-2,6,8,11H2,(H,21,22,24)
• InChIKey: KDUVMPRHHSCETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3,4-thiadiazol-2-yl)-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(1,3,4-thiadiazol-2-yl)-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-1,3,4-thiadiazol-2-yl-3-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.449672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8210415
• LogD (pH = 7.4): 2.915392
• Log P: 2.9845781
• Molar Refractivity: 105.974 cm^3
• Polarizability: 39.112896 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.03
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5