N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-fluoranyl-benzamide

Systemtic Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-fluoranyl-benzamide Openeye Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-fluoro-benzamide CAS Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1-piperazin-1-iumyl]ethyl]-3-fluorobenzamide IUPAC Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-fluorobenzamide Traditional Name: N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-ium-1-yl]ethyl]-3-fluoro-benzamide Formula: C22H26FN4OS+ MolecularWeight: 413.531443

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)SC(=N2)N3CC[NH+](CC3)CCNC(=O)C4=CC(=CC=C4)F)C

Isomeric SMILES

CC1=C(C2=C(C=C1)SC(=N2)N3CC[NH+](CC3)CCNC(=O)C4=CC(=CC=C4)F)C

InChI

InChI=1S/C22H25FN4OS/c1-15-6-7-19-20(16(15)2)25-22(29-19)27-12-10-26(11-13-27)9-8-24-21(28)17-4-3-5-18(23)14-17/h3-7,14H,8-13H2,1-2H3,(H,24,28)/p+1