N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide CAS Name: N-[[3-methoxy-4-(1-oxopentylamino)anilino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide Traditional Name: N-[[3-methoxy-4-(valerylamino)phenyl]thiocarbamoyl]-piperonylamide Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3)OC

Isomeric SMILES

CCCCC(=O)NC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CC3=C(C=C2)OCO3)OC

InChI

InChI=1S/C21H23N3O5S/c1-3-4-5-19(25)23-15-8-7-14(11-17(15)27-2)22-21(30)24-20(26)13-6-9-16-18(10-13)29-12-28-16/h6-11H,3-5,12H2,1-2H3,(H,23,25)(H2,22,24,26,30)