5-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile

Systemtic Name: 5-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile Openeye Name: 5-(4-benzylpiperazin-4-ium-1-yl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)oxazole-4-carbonitrile CAS Name: 5-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-[4-(1-pyrrolidinylsulfonyl)phenyl]-4-oxazolecarbonitrile IUPAC Name: 5-(4-benzylpiperazin-4-ium-1-yl)-2-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-oxazole-4-carbonitrile Traditional Name: 5-(4-benzylpiperazin-4-ium-1-yl)-2-(4-pyrrolidinosulfonylphenyl)oxazole-4-carbonitrile Formula: C25H28N5O3S+ MolecularWeight: 478.58652

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=C(O3)N4CC[NH+](CC4)CC5=CC=CC=C5)C#N

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C3=NC(=C(O3)N4CC[NH+](CC4)CC5=CC=CC=C5)C#N

InChI

InChI=1S/C25H27N5O3S/c26-18-23-25(29-16-14-28(15-17-29)19-20-6-2-1-3-7-20)33-24(27-23)21-8-10-22(11-9-21)34(31,32)30-12-4-5-13-30/h1-3,6-11H,4-5,12-17,19H2/p+1