5-[2-(piperidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 13124
• Molecular Formular: C9H16N4S
• Molecular Mass: 212.31514
• Monoisotopic Mass: 212.10956753
• SMILES: n1nc(sc1N)CCN1CCCCC1
• Canonical SMILES: Nc1nnc(s1)CCN1CCCCC1
• InChI: InChI=1S/C9H16N4S/c10-9-12-11-8(14-9)4-7-13-5-2-1-3-6-13/h1-7H2,(H2,10,12)
• InChIKey: YCWGPZYVRAKIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(piperidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(piperidin-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Piperidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-yl-amine

Database IDs

• MDL Number: MFCD01347490
• PubChem SID: 160976431
• PubChem CID: 649952

CALCULATED PROPERTIES

• Acid pKa: 14.9747715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0515375
• LogD (pH = 7.4): -0.28279123
• Log P: 0.70555806
• Molar Refractivity: 60.274 cm^3
• Polarizability: 22.002668 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false