3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidine

• ChemBase ID: 118283
• Molecular Formular: C10H15N3S
• Molecular Mass: 209.3112
• Monoisotopic Mass: 209.0986685
• SMILES: s1c(nnc1C1CC1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1nnc(s1)C1CC1
• InChI: InChI=1S/C10H15N3S/c1-2-8(6-11-5-1)10-13-12-9(14-10)7-3-4-7/h7-8,11H,1-6H2
• InChIKey: PNMJDBQJEZWKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidine
• IUPAC Traditional name: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidine
• Synonyms: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperidine

Database IDs

• MDL Number: MFCD16653392
• PubChem SID: 162091158
• PubChem CID: 45496750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.100609
• LogD (pH = 7.4): -0.8450935
• Log P: 1.033703
• Molar Refractivity: 57.9474 cm^3
• Polarizability: 21.893085 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.03

Product Information

• Purity: 95+%