3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole

Systemtic Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole Openeye Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-(2-thienyl)isoxazole CAS Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-thiophen-2-ylisoxazole IUPAC Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole Traditional Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-(2-thienyl)isoxazole Formula: C19H21FN3O3S2+ MolecularWeight: 422.516743

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=C(C=C2)F)CC3=NOC(=C3)C4=CC=CS4

Isomeric SMILES

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=C(C=C2)F)CC3=NOC(=C3)C4=CC=CS4

InChI

InChI=1S/C19H20FN3O3S2/c20-15-4-6-17(7-5-15)28(24,25)23-9-2-8-22(10-11-23)14-16-13-18(26-21-16)19-3-1-12-27-19/h1,3-7,12-13H,2,8-11,14H2/p+1