N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

Systemtic Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide Openeye Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(p-tolyl)ethyl]-5-(2-thienyl)isoxazole-3-carboxamide CAS Name: N-[(2R)-2-(1-azepan-1-iumyl)-2-(4-methylphenyl)ethyl]-5-thiophen-2-yl-3-isoxazolecarboxamide IUPAC Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(4-methylphenyl)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide Traditional Name: N-[(2R)-2-(azepan-1-ium-1-yl)-2-(p-tolyl)ethyl]-5-(2-thienyl)isoxazole-3-carboxamide Formula: C23H28N3O2S+ MolecularWeight: 410.55232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CNC(=O)C2=NOC(=C2)C3=CC=CS3)[NH+]4CCCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)[C@H](CNC(=O)C2=NOC(=C2)C3=CC=CS3)[NH+]4CCCCCC4

InChI

InChI=1S/C23H27N3O2S/c1-17-8-10-18(11-9-17)20(26-12-4-2-3-5-13-26)16-24-23(27)19-15-21(28-25-19)22-7-6-14-29-22/h6-11,14-15,20H,2-5,12-13,16H2,1H3,(H,24,27)/p+1/t20-/m0/s1