1-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]ethanone

Systemtic Name: 1-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[4-[4-(2-thienyl)pyrimidin-2-yl]phenoxy]ethanone CAS Name: 1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-[4-(4-thiophen-2-yl-2-pyrimidinyl)phenoxy]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]ethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[4-[4-(2-thienyl)pyrimidin-2-yl]phenoxy]ethanone Formula: C27H27N4O2S+ MolecularWeight: 471.59388

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)COC3=CC=C(C=C3)C4=NC=CC(=N4)C5=CC=CS5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)COC3=CC=C(C=C3)C4=NC=CC(=N4)C5=CC=CS5

InChI

InChI=1S/C27H26N4O2S/c32-26(31-16-14-30(15-17-31)19-21-5-2-1-3-6-21)20-33-23-10-8-22(9-11-23)27-28-13-12-24(29-27)25-7-4-18-34-25/h1-13,18H,14-17,19-20H2/p+1