2-(piperidin-1-yl)-7-(thiophen-2-yl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one

• ChemBase ID: 115311
• Molecular Formular: C14H14N4OS2
• Molecular Mass: 318.41716
• Monoisotopic Mass: 318.06090309
• SMILES: c12c(nc(s2)N2CCCCC2)c(=O)[nH]nc1c1sccc1
• Canonical SMILES: O=c1[nH]nc(c2c1nc(s2)N1CCCCC1)c1cccs1
• InChI: InChI=1S/C14H14N4OS2/c19-13-11-12(10(16-17-13)9-5-4-8-20-9)21-14(15-11)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7H2,(H,17,19)
• InChIKey: NXIIGOOOZGORMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-7-(thiophen-2-yl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• IUPAC Traditional name: 2-(piperidin-1-yl)-7-(thiophen-2-yl)-5H-[1,3]thiazolo[4,5-d]pyridazin-4-one
• Synonyms: 2-piperidin-1-yl-7-(2-thienyl)[1,3]thiazolo[4,5-d]pyridazin-4(5H)-one

Database IDs

• MDL Number: MFCD11986459
• PubChem SID: 162101280
• PubChem CID: 33676875

CALCULATED PROPERTIES

• Acid pKa: 10.3637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4693582
• LogD (pH = 7.4): 3.4689455
• Log P: 3.4693635
• Molar Refractivity: 83.7233 cm^3
• Polarizability: 30.736576 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.522

Product Information

• Purity: 95%