21946 <common-name>Setoperone</common-name> <description nil="true"/> <cas>86487-64-1</cas> <pubchem-id>68604</pubchem-id> <chemical-formula>C21H24FN3O2S</chemical-formula> <weight>401.5</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T07:29:17Z</created-at> <updated-at type="dateTime">2026-08-21T19:00:08Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB20520</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC1=C(CCN2CCC(CC2)C(=O)C2=CC=C(F)C=C2)C(=O)N2CCSC2=N1</moldb-smiles> <moldb-formula>C21H24FN3O2S</moldb-formula> <moldb-inchi>InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3</moldb-inchi> <moldb-inchikey>RBGAHDDQSRBDOG-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">401.5</moldb-average-mass> <moldb-mono-mass type="decimal">401.157326362</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM020841</chemdb-id> <dsstox-id>DTXSID9057848</dsstox-id> <toxcast-id>57848</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00124904</susdat-id> <iupac>6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one</iupac> <moldb-polar-surface-area>52.98</moldb-polar-surface-area> <moldb-refractivity>111.24799999999998</moldb-refractivity> <moldb-polarizability>42.815057861348876</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic>16.56707805785742</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>7.994196500701919</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>2.43</moldb-alogps-logp> <moldb-alogps-logs>-4.24</moldb-alogps-logs> <moldb-alogps-solubility>2.31e-02 g/l</moldb-alogps-solubility> </compound>