N-butyl-3-fluoro-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide

• ChemBase ID: 18928
• Molecular Formular: C18H17FN4OS
• Molecular Mass: 356.4171832
• Monoisotopic Mass: 356.1107104
• SMILES: c1(sc(nn1)c1ccncc1)N(C(=O)c1cc(F)ccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cccc(c1)F)c1nnc(s1)c1ccncc1
• InChI: InChI=1S/C18H17FN4OS/c1-2-3-11-23(17(24)14-5-4-6-15(19)12-14)18-22-21-16(25-18)13-7-9-20-10-8-13/h4-10,12H,2-3,11H2,1H3
• InChIKey: QGTAWNDARKESDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-fluoro-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide
• IUPAC Traditional name: N-butyl-3-fluoro-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide
• Synonyms: N-Butyl-3-fluoro-N-(5-pyridin-4-yl-[1,3,4]-thiadiazol-2-yl)-benzamide

Database IDs

• MDL Number: MFCD05241841
• PubChem SID: 160982235
• PubChem CID: 3212768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6610382
• LogD (pH = 7.4): 3.662177
• Log P: 3.6621916
• Molar Refractivity: 106.5466 cm^3
• Polarizability: 36.29068 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false