4-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 243125
• Molecular Formular: C10H8N4OS2
• Molecular Mass: 264.32672
• Monoisotopic Mass: 264.0139529
• SMILES: n1c(noc1Cc1nc(sc1)N)c1cscc1
• Canonical SMILES: Nc1scc(n1)Cc1onc(n1)c1cscc1
• InChI: InChI=1S/C10H8N4OS2/c11-10-12-7(5-17-10)3-8-13-9(14-15-8)6-1-2-16-4-6/h1-2,4-5H,3H2,(H2,11,12)
• InChIKey: ZPXTVKJBBZPYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: 4-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12095659
• PubChem SID: 164299035
• PubChem CID: 43627774

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.7783086
• Log P: 2.7789912
• Molar Refractivity: 77.3637 cm^3
• Polarizability: 24.746338 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.7979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7279778

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%