methyl 6-[[1,3-benzodioxol-5-yl(pyridin-4-ylmethyl)carbamothioyl]amino]hexanoate

Systemtic Name: methyl 6-[[1,3-benzodioxol-5-yl(pyridin-4-ylmethyl)carbamothioyl]amino]hexanoate Openeye Name: methyl 6-[[1,3-benzodioxol-5-yl(4-pyridylmethyl)carbamothioyl]amino]hexanoate CAS Name: 6-[[[1,3-benzodioxol-5-yl(pyridin-4-ylmethyl)amino]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[1,3-benzodioxol-5-yl(pyridin-4-ylmethyl)carbamothioyl]amino]hexanoate Traditional Name: 6-[[1,3-benzodioxol-5-yl(4-pyridylmethyl)thiocarbamoyl]amino]hexanoic acid methyl ester Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCCCNC(=S)N(CC1=CC=NC=C1)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

COC(=O)CCCCCNC(=S)N(CC1=CC=NC=C1)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H25N3O4S/c1-26-20(25)5-3-2-4-10-23-21(29)24(14-16-8-11-22-12-9-16)17-6-7-18-19(13-17)28-15-27-18/h6-9,11-13H,2-5,10,14-15H2,1H3,(H,23,29)