2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide

Systemtic Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)ethanamide Openeye Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)acetamide CAS Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)acetamide IUPAC Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide Traditional Name: 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)acetamide Formula: C25H28N5O2S+ MolecularWeight: 462.58712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C[NH+]3CCCCC3C4=NC5=CC=CC=C5S4

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C[NH+]3CCCC[C@H]3C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C25H27N5O2S/c1-17-23(25(32)30(28(17)2)18-10-4-3-5-11-18)27-22(31)16-29-15-9-8-13-20(29)24-26-19-12-6-7-14-21(19)33-24/h3-7,10-12,14,20H,8-9,13,15-16H2,1-2H3,(H,27,31)/p+1/t20-/m0/s1