4-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-[3-(1-piperidylsulfonyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazol-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(3-piperidinosulfonylphenyl)-1,3,4-oxadiazol-2-yl]thio]methyl]benzoic acid Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NN=C(O3)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C3=NN=C(O3)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C21H21N3O5S2/c25-20(26)16-9-7-15(8-10-16)14-30-21-23-22-19(29-21)17-5-4-6-18(13-17)31(27,28)24-11-2-1-3-12-24/h4-10,13H,1-3,11-12,14H2,(H,25,26)