3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

Systemtic Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole Openeye Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-(2-thienyl)isoxazole CAS Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-5-thiophen-2-ylisoxazole IUPAC Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole Traditional Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-(2-thienyl)isoxazole Formula: C21H24N3O5S2+ MolecularWeight: 462.56236

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=NOC(=C4)C5=CC=CS5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=NOC(=C4)C5=CC=CS5)OC1

InChI

InChI=1S/C21H23N3O5S2/c25-31(26,17-4-5-18-19(14-17)28-11-2-10-27-18)24-8-6-23(7-9-24)15-16-13-20(29-22-16)21-3-1-12-30-21/h1,3-5,12-14H,2,6-11,15H2/p+1