N-[2-[[4-(azepan-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: N-[2-[[4-(azepan-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[2-[[4-(azepan-1-ium-1-ylmethyl)thiazol-2-yl]amino]-2-oxo-ethyl]-1,3-benzodioxole-5-carboxamide CAS Name: N-[2-[[4-(1-azepan-1-iumylmethyl)-2-thiazolyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[2-[[4-(azepan-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide Traditional Name: N-[2-[[4-(azepan-1-ium-1-ylmethyl)thiazol-2-yl]amino]-2-keto-ethyl]-piperonylamide Formula: C20H25N4O4S+ MolecularWeight: 417.5019

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CSC(=N2)NC(=O)CNC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CSC(=N2)NC(=O)CNC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H24N4O4S/c25-18(10-21-19(26)14-5-6-16-17(9-14)28-13-27-16)23-20-22-15(12-29-20)11-24-7-3-1-2-4-8-24/h5-6,9,12H,1-4,7-8,10-11,13H2,(H,21,26)(H,22,23,25)/p+1