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

• ChemBase ID: 17528
• Molecular Formular: C10H18N4S
• Molecular Mass: 226.34172
• Monoisotopic Mass: 226.1252176
• SMILES: N1(CCc2sc(nn2)N)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CCc1nnc(s1)N
• InChI: InChI=1S/C10H18N4S/c1-8-2-5-14(6-3-8)7-4-9-12-13-10(11)15-9/h8H,2-7H2,1H3,(H2,11,13)
• InChIKey: UGOZLQYAESVSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186498
• PubChem SID: 160980835
• PubChem CID: 3163213

CALCULATED PROPERTIES

• Acid pKa: 14.9747715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9096943
• LogD (pH = 7.4): -0.16445625
• Log P: 0.99257714
• Molar Refractivity: 64.8226 cm^3
• Polarizability: 23.837036 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