Molecule ID: 25137855

IUPAC Name: 2-[4-[(3E)-3-[2-(trifluoromethyl)-4a,9a-dihydrothioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

Description: The molecule is a thioxanthene derivative having a trifluoromethyl substituent at the 2-position and a 3-(4-(2-hydroxyethyl)piperazin-1-yl)propylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a dopaminergic antagonist, an alpha-adrenergic antagonist, an anxiolytic drug, an antidepressant, a first generation antipsychotic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a N-alkylpiperazine, a member of thioxanthenes, a fluorine molecular entity and a primary alcohol.

SMILES: OCCN1CCN(CC/C=C2/c3ccccc3SC3C=CC(C(F)(F)F)=CC23)CC1

SELFIES: [O][C][C][N][C][C][N][Branch2][Ring2][Ring1][C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring2][Ring1][C][Ring1][#Branch2][C][C][Ring2][Ring1][O]

InChI: InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,20,22,29H,3,9-15H2/b18-5-

Molecular Properties:
- Polar Surface Area: 52.0 Ų
- LogP: 3.6