(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxy-butan-1-one

Systemtic Name: (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxy-butan-1-one Openeye Name: (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxy-butan-1-one CAS Name: (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-phenoxy-1-butanone IUPAC Name: (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one Traditional Name: (2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxy-butan-1-one Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2)OC4=CC=CC=C4

Isomeric SMILES

CC[C@H](C(=O)N1CC[NH+](CC1)CC2=NC3=CC=CC=C3S2)OC4=CC=CC=C4

InChI

InChI=1S/C22H25N3O2S/c1-2-19(27-17-8-4-3-5-9-17)22(26)25-14-12-24(13-15-25)16-21-23-18-10-6-7-11-20(18)28-21/h3-11,19H,2,12-16H2,1H3/p+1/t19-/m1/s1