N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]benzamide

• ChemBase ID: 57885
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: s1c(nnc1CCCNC(=O)c1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1ccccc1
• InChI: InChI=1S/C12H14N4OS/c13-12-16-15-10(18-12)7-4-8-14-11(17)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,13,16)(H,14,17)
• InChIKey: HJPMWPULUMDXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]benzamide
• Synonyms: N-[3-(5-Amino-1,3,4-thiadiazol-2-yl)propyl]-benzamide

Database IDs

• MDL Number: MFCD13248729
• PubChem SID: 162062648
• PubChem CID: 46785995

CALCULATED PROPERTIES

• Acid pKa: 14.120071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0012414
• LogD (pH = 7.4): 1.0012457
• Log P: 1.0012459
• Molar Refractivity: 72.932 cm^3
• Polarizability: 26.362883 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false