N-(3-cyanothiophen-2-yl)-3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: N-(3-cyanothiophen-2-yl)-3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-ium-1-yl]propanamide Openeye Name: N-(3-cyano-2-thienyl)-3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-ium-1-yl]propanamide CAS Name: N-(3-cyano-2-thiophenyl)-3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: N-(3-cyanothiophen-2-yl)-3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-ium-1-yl]propanamide Traditional Name: 3-[4-(coumaran-5-ylmethyl)piperazin-1-ium-1-yl]-N-(3-cyano-2-thienyl)propionamide Formula: C21H25N4O2S+ MolecularWeight: 397.5138

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)CN3CC[NH+](CC3)CCC(=O)NC4=C(C=CS4)C#N

Isomeric SMILES

C1COC2=C1C=C(C=C2)CN3CC[NH+](CC3)CCC(=O)NC4=C(C=CS4)C#N

InChI

InChI=1S/C21H24N4O2S/c22-14-18-5-12-28-21(18)23-20(26)3-6-24-7-9-25(10-8-24)15-16-1-2-19-17(13-16)4-11-27-19/h1-2,5,12-13H,3-4,6-11,15H2,(H,23,26)/p+1