1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylpiperidine

• ChemBase ID: 121558
• Molecular Formular: C8H12ClN3S
• Molecular Mass: 217.71898
• Monoisotopic Mass: 217.04404608
• SMILES: c1(c(nsn1)Cl)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1nsnc1Cl
• InChI: InChI=1S/C8H12ClN3S/c1-6-2-4-12(5-3-6)8-7(9)10-13-11-8/h6H,2-5H2,1H3
• InChIKey: BTEUUVNPSMHDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylpiperidine
• IUPAC Traditional name: 1-(4-chloro-1,2,5-thiadiazol-3-yl)-4-methylpiperidine
• Synonyms: 3-chloro-4-(4-methylpiperidin-1-yl)-1,2,5-thiadiazole

Database IDs

• PubChem SID: 162215911
• PubChem CID: 2772140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0198045
• LogD (pH = 7.4): 3.019806
• Log P: 3.019806
• Molar Refractivity: 58.133 cm^3
• Polarizability: 20.754698 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true