(2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide

Systemtic Name: (2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide Openeye Name: (2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide CAS Name: (2R)-2-[4-(1,3-benzoxazol-2-yl)-1-piperidin-1-iumyl]-N-[2-(methylthio)phenyl]propanamide IUPAC Name: (2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)propanamide Traditional Name: (2R)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-[2-(methylthio)phenyl]propionamide Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1SC)[NH+]2CCC(CC2)C3=NC4=CC=CC=C4O3

Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC=C1SC)[NH+]2CCC(CC2)C3=NC4=CC=CC=C4O3

InChI

InChI=1S/C22H25N3O2S/c1-15(21(26)23-18-8-4-6-10-20(18)28-2)25-13-11-16(12-14-25)22-24-17-7-3-5-9-19(17)27-22/h3-10,15-16H,11-14H2,1-2H3,(H,23,26)/p+1/t15-/m1/s1