N-[2-[1-(thian-4-yl)piperidin-1-ium-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: N-[2-[1-(thian-4-yl)piperidin-1-ium-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[2-(1-tetrahydrothiopyran-4-ylpiperidin-1-ium-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide CAS Name: N-[2-[1-(4-thianyl)-4-piperidin-1-iumyl]-3-pyrazolyl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[2-[1-(thian-4-yl)piperidin-1-ium-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide Traditional Name: N-[2-(1-tetrahydrothiopyran-4-ylpiperidin-1-ium-4-yl)pyrazol-3-yl]-piperonylamide Formula: C21H27N4O3S+ MolecularWeight: 415.52908

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1N2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)OCO4)C5CCSCC5

Isomeric SMILES

C1C[NH+](CCC1N2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)OCO4)C5CCSCC5

InChI

InChI=1S/C21H26N4O3S/c26-21(15-1-2-18-19(13-15)28-14-27-18)23-20-3-8-22-25(20)17-4-9-24(10-5-17)16-6-11-29-12-7-16/h1-3,8,13,16-17H,4-7,9-12,14H2,(H,23,26)/p+1