1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-methylphenoxy)propan-1-one

Systemtic Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-methylphenoxy)propan-1-one Openeye Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-methylphenoxy)propan-1-one CAS Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-3-(3-methylphenoxy)-1-propanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-methylphenoxy)propan-1-one Traditional Name: 1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-methylphenoxy)propan-1-one Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC(=CC=C1)OCCC(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H25N3O2S/c1-17-5-4-6-18(15-17)27-14-9-22(26)25-12-10-24(11-13-25)16-21-23-19-7-2-3-8-20(19)28-21/h2-8,15H,9-14,16H2,1H3/p+1