N-[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-2-cyano-ethanamide

Systemtic Name: N-[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]-2-cyano-ethanamide Openeye Name: N-[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-cyano-acetamide CAS Name: N-[4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]-2-cyanoacetamide IUPAC Name: N-[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-cyanoacetamide Traditional Name: N-[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]-2-cyano-acetamide Formula: C22H22N5O2S+ MolecularWeight: 420.50738

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=C(C=C4)NC(=O)CC#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC=C(C=C4)NC(=O)CC#N

InChI

InChI=1S/C22H21N5O2S/c23-10-9-20(28)24-17-7-5-16(6-8-17)22(29)27-13-11-26(12-14-27)15-21-25-18-3-1-2-4-19(18)30-21/h1-8H,9,11-15H2,(H,24,28)/p+1