N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 659736
• Molecular Formular: C18H18N6O2S2
• Molecular Mass: 414.50452
• Monoisotopic Mass: 414.09326585
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)c3nsnc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H18N6O2S2/c1-11-21-22-17(27-11)13-3-2-4-14(9-13)20-16(25)12-5-7-24(8-6-12)18(26)15-10-19-28-23-15/h2-4,9-10,12H,5-8H2,1H3,(H,20,25)
• InChIKey: ZBUDGYQGADOZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4698273
• LogD (pH = 7.4): 1.4698335
• Log P: 1.4698339
• Molar Refractivity: 120.8667 cm^3
• Polarizability: 40.286167 Å^3
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.73
• LOG S: -5.26
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 4