(2S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylsulfanylpropyl)piperidin-1-ium-2-carboxamide

Systemtic Name: (2S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylsulfanylpropyl)piperidin-1-ium-2-carboxamide Openeye Name: (2S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylsulfanylpropyl)piperidin-1-ium-2-carboxamide CAS Name: (2S)-N-[4-(3,5-dimethyl-1-pyrazolyl)phenyl]-1-[3-(methylthio)propyl]-2-piperidin-1-iumcarboxamide IUPAC Name: (2S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylsulfanylpropyl)piperidin-1-ium-2-carboxamide Traditional Name: (2S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(methylthio)propyl]piperidin-1-ium-2-carboxamide Formula: C21H31N4OS+ MolecularWeight: 387.56204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1C2=CC=C(C=C2)NC(=O)C3CCCC[NH+]3CCCSC)C

Isomeric SMILES

CC1=CC(=NN1C2=CC=C(C=C2)NC(=O)[C@@H]3CCCC[NH+]3CCCSC)C

InChI

InChI=1S/C21H30N4OS/c1-16-15-17(2)25(23-16)19-10-8-18(9-11-19)22-21(26)20-7-4-5-12-24(20)13-6-14-27-3/h8-11,15,20H,4-7,12-14H2,1-3H3,(H,22,26)/p+1/t20-/m0/s1