ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(phenylmethyl)piperidine-3-carboxylate

Systemtic Name: ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(phenylmethyl)piperidine-3-carboxylate Openeye Name: ethyl 3-benzyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate CAS Name: 1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-(phenylmethyl)-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 3-benzyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate Traditional Name: 3-benzyl-1-[[2-(methylthio)pyrimidin-5-yl]methyl]nipecotic acid ethyl ester Formula: C21H27N3O2S MolecularWeight: 385.52298

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(C1)CC2=CN=C(N=C2)SC)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CCCN(C1)CC2=CN=C(N=C2)SC)CC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O2S/c1-3-26-19(25)21(12-17-8-5-4-6-9-17)10-7-11-24(16-21)15-18-13-22-20(27-2)23-14-18/h4-6,8-9,13-14H,3,7,10-12,15-16H2,1-2H3