6-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 129450
• Molecular Formular: C21H24FN3O2S
• Molecular Mass: 401.4975632
• Monoisotopic Mass: 401.15732624
• SMILES: Cc1c(c(=O)n2CCSc2n1)CCN1CCC(CC1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCS2
• 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
• InChIKey: RBGAHDDQSRBDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-7-methyl-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: setoperone
• Synonyms: Setoperone

Database IDs

• CAS Number: 86487-64-1
• PubChem SID: 162223744
• PubChem CID: 68604
• KEGG ID: D02686
• Wikipedia Title: Setoperone

CALCULATED PROPERTIES

• Molar Refractivity: 111.248 cm^3
• Polarizability: 41.8007 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.567078
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4867704
• LogD (pH = 7.4): 2.2494605
• Log P: 2.941614