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

• ChemBase ID: 18927
• Molecular Formular: C19H18FN3O3S
• Molecular Mass: 387.4279232
• Monoisotopic Mass: 387.10529067
• SMILES: c1(sc(nn1)c1ccc(cc1)OC)N(C(=O)c1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccccc1F)c1nnc(s1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H18FN3O3S/c1-25-12-11-23(18(24)15-5-3-4-6-16(15)20)19-22-21-17(27-19)13-7-9-14(26-2)10-8-13/h3-10H,11-12H2,1-2H3
• InChIKey: LIJHFJPROHNTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(2-methoxyethyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• IUPAC Traditional name: 2-fluoro-N-(2-methoxyethyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• Synonyms: 2-Fluoro-N-(2-methoxy-ethyl)-N-[5-(4-methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-benzamide

Database IDs

• MDL Number: MFCD04200758
• PubChem SID: 160982234
• PubChem CID: 3212707

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.351318
• LogD (pH = 7.4): 3.3513181
• Log P: 3.3513181
• Molar Refractivity: 112.3366 cm^3
• Polarizability: 38.583393 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false