[2-(cyclooctylamino)-2-oxidanylidene-ethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate

Systemtic Name: [2-(cyclooctylamino)-2-oxidanylidene-ethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylate Openeye Name: [2-(cyclooctylamino)-2-oxo-ethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl]sulfanylpyridine-3-carboxylate CAS Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid [2-(cyclooctylamino)-2-oxoethyl] ester IUPAC Name: [2-(cyclooctylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate Traditional Name: 2-[[2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl]thio]nicotinic acid [2-(cyclooctylamino)-2-keto-ethyl] ester Formula: C25H29N3O6S MolecularWeight: 499.57926

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CCC1)NC(=O)COC(=O)C2=C(N=CC=C2)SCC(=O)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCCC(CCC1)NC(=O)COC(=O)C2=C(N=CC=C2)SCC(=O)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C25H29N3O6S/c29-22(27-17-7-4-2-1-3-5-8-17)14-32-25(31)19-9-6-12-26-24(19)35-15-23(30)28-18-10-11-20-21(13-18)34-16-33-20/h6,9-13,17H,1-5,7-8,14-16H2,(H,27,29)(H,28,30)