N-[5-(methylsulfanyl)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 536613
• Molecular Formular: C14H18N6O2S2
• Molecular Mass: 366.46172
• Monoisotopic Mass: 366.09326585
• SMILES: n1c(nsc1SC)NC(=O)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: CSc1snc(n1)NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C14H18N6O2S2/c1-23-14-17-13(18-24-14)16-11(21)9-20-12(22)7-10(8-15-20)19-5-3-2-4-6-19/h7-8H,2-6,9H2,1H3,(H,16,18,21)
• InChIKey: NWGGHXCKPPPGSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methylsulfanyl)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(methylsulfanyl)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-[5-(methylthio)-1,2,4-thiadiazol-3-yl]-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.106646
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7160286
• LogD (pH = 7.4): 1.7159458
• Log P: 1.7160296
• Molar Refractivity: 98.2556 cm^3
• Polarizability: 35.13727 Å^3
• Polar Surface Area: 90.79 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: 0.84
• LOG S: -2.59
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5