1-[1,3-benzodioxol-5-yl(1,3-benzothiazol-2-yl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl(1,3-benzothiazol-2-yl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl(1,3-benzothiazol-2-yl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl(1,3-benzothiazol-2-yl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl(1,3-benzothiazol-2-yl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl(1,3-benzothiazol-2-yl)methyl]nipecotic acid Formula: C21H20N2O4S MolecularWeight: 396.4595

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5S4)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=NC5=CC=CC=C5S4)C(=O)O

InChI

InChI=1S/C21H20N2O4S/c24-21(25)14-4-3-9-23(11-14)19(13-7-8-16-17(10-13)27-12-26-16)20-22-15-5-1-2-6-18(15)28-20/h1-2,5-8,10,14,19H,3-4,9,11-12H2,(H,24,25)