5-[4-(hexylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 129719
• Molecular Formular: C14H23N3S2
• Molecular Mass: 297.48252
• Monoisotopic Mass: 297.13333975
• SMILES: n1snc(C2=CCCN(C)C2)c1SCCCCCC
• Canonical SMILES: CCCCCCSc1nsnc1C1=CCCN(C1)C
• InChI: InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
• InChIKey: XUHMGFKQBWZWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(hexylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: tazomeline
• Synonyms: Tazomeline

Database IDs

• CAS Number: 131987-54-7
• PubChem SID: 162224008
• PubChem CID: 131460
• Chemspider ID: 116193
• Unique Ingredient Identifier: QDP6S14W5W
• Wikipedia Title: Tazomeline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.338246
• LogD (pH = 7.4): 4.3895583
• Log P: 4.450655
• Molar Refractivity: 88.0711 cm^3
• Polarizability: 33.051342 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true