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

Systemtic Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]-N-(3-cyanothiophen-2-yl)propanamide Openeye Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]-N-(3-cyano-2-thienyl)propanamide CAS Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-1-iumyl]-N-(3-cyano-2-thiophenyl)propanamide IUPAC Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]-N-(3-cyanothiophen-2-yl)propanamide Traditional Name: 3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-ium-1-yl]-N-(3-cyano-2-thienyl)propionamide Formula: C20H22N5OS2+ MolecularWeight: 412.55158

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC(=O)NC2=C(C=CS2)C#N)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

C1CN(CC[NH+]1CCC(=O)NC2=C(C=CS2)C#N)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H21N5OS2/c21-13-15-6-12-27-20(15)23-18(26)5-7-24-8-10-25(11-9-24)14-19-22-16-3-1-2-4-17(16)28-19/h1-4,6,12H,5,7-11,14H2,(H,23,26)/p+1