2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 14839
• Molecular Formular: C8H12N4OS
• Molecular Mass: 212.27208
• Monoisotopic Mass: 212.07318202
• SMILES: N1(C(=O)Cc2sc(nn2)N)CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cc1nnc(s1)N
• InChI: InChI=1S/C8H12N4OS/c9-8-11-10-6(14-8)5-7(13)12-3-1-2-4-12/h1-5H2,(H2,9,11)
• InChIKey: MIMRCVUCJBRUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-yl)-1-pyrrolidin-1-yl-ethanone

Database IDs

• MDL Number: MFCD04113988
• PubChem SID: 160978146
• PubChem CID: 2068159

CALCULATED PROPERTIES

• Acid pKa: 14.154538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3348869
• LogD (pH = 7.4): -0.334884
• Log P: -0.3348839
• Molar Refractivity: 55.5043 cm^3
• Polarizability: 20.012403 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false