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

Systemtic Name: (2S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(3-cyanothiophen-2-yl)propanamide Openeye Name: (2S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(3-cyano-2-thienyl)propanamide CAS Name: (2S)-2-[4-(1,3-benzoxazol-2-yl)-1-piperidin-1-iumyl]-N-(3-cyano-2-thiophenyl)propanamide IUPAC Name: (2S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(3-cyanothiophen-2-yl)propanamide Traditional Name: (2S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-ium-1-yl]-N-(3-cyano-2-thienyl)propionamide Formula: C20H21N4O2S+ MolecularWeight: 381.47134

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CS1)C#N)[NH+]2CCC(CC2)C3=NC4=CC=CC=C4O3

Isomeric SMILES

C[C@@H](C(=O)NC1=C(C=CS1)C#N)[NH+]2CCC(CC2)C3=NC4=CC=CC=C4O3

InChI

InChI=1S/C20H20N4O2S/c1-13(18(25)23-20-15(12-21)8-11-27-20)24-9-6-14(7-10-24)19-22-16-4-2-3-5-17(16)26-19/h2-5,8,11,13-14H,6-7,9-10H2,1H3,(H,23,25)/p+1/t13-/m0/s1