[(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-1-ium-3-yl]-(3-methoxyphenyl)methanone

Systemtic Name: [(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-1-ium-3-yl]-(3-methoxyphenyl)methanone Openeye Name: [(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-1-ium-3-yl]-(3-methoxyphenyl)methanone CAS Name: [(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidin-1-iumyl]-(3-methoxyphenyl)methanone IUPAC Name: [(3S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-1-ium-3-yl]-(3-methoxyphenyl)methanone Traditional Name: (3-methoxyphenyl)-[(3S)-1-(piazthiol-5-ylmethyl)piperidin-1-ium-3-yl]methanone Formula: C20H22N3O2S+ MolecularWeight: 368.47258

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C(=O)C2CCC[NH+](C2)CC3=CC4=NSN=C4C=C3

Isomeric SMILES

COC1=CC=CC(=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=CC4=NSN=C4C=C3

InChI

InChI=1S/C20H21N3O2S/c1-25-17-6-2-4-15(11-17)20(24)16-5-3-9-23(13-16)12-14-7-8-18-19(10-14)22-26-21-18/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3/p+1/t16-/m0/s1