5-{4-[(3-fluoropropyl)sulfanyl]-1,2,5-thiadiazol-3-yl}-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 169460
• Molecular Formular: C11H16FN3S2
• Molecular Mass: 273.3932432
• Monoisotopic Mass: 273.07696775
• SMILES: C1CN(CC(=C1)c1c(nsn1)SCCCF)C
• Canonical SMILES: CN1CC(=CCC1)c1nsnc1SCCCF
• InChI: InChI=1S/C11H16FN3S2/c1-15-6-2-4-9(8-15)10-11(14-17-13-10)16-7-3-5-12/h4H,2-3,5-8H2,1H3
• InChIKey: NQKPPQNBFQLLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-fluoropropyl)sulfanyl]-1,2,5-thiadiazol-3-yl}-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 3-{4-[(3-fluoropropyl)sulfanyl]-1,2,5-thiadiazol-3-yl}-1-methyl-5,6-dihydro-2H-pyridine
• Synonyms: 3-[4-[(3-Fluoropropyl)thio]-1,2,5-thiadiazol-3-yl]-1,2,5,6-tetrahydro-1-methylpyridine; FP-TZTP

Database IDs

• CAS Number: 424829-90-3
• PubChem SID: 162263592
• PubChem CID: 10107360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.386263
• LogD (pH = 7.4): 2.4374864
• Log P: 2.498568
• Molar Refractivity: 74.4611 cm^3
• Polarizability: 27.259293 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F756500

It is an M2 selective muscarinic agonist that may allow noninvasive studies of Alzheimer's disease with PET.

REFERENCES

• Saurberg, P., et al.: J. Med. Chem., 35, 2274 (1992)
• Kiesewetter, D.O., et al.: J. Med. Chem., 38, 5 (1992)
• Kiesewetter, D.O., et al.: Nuclear Med. Biol., 30, 73 (1992)