3-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylethanoylamino]methyl]piperidine-1-carboxylic acid

Systemtic Name: 3-[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylethanoylamino]methyl]piperidine-1-carboxylic acid Openeye Name: 3-[[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]methyl]piperidine-1-carboxylic acid CAS Name: 3-[[[2-[[5-(3,4-dimethoxyphenyl)-2-pyrimidinyl]thio]-1-oxoethyl]amino]methyl]-1-piperidinecarboxylic acid IUPAC Name: 3-[[[2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]methyl]piperidine-1-carboxylic acid Traditional Name: 3-[[[2-[[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]thio]acetyl]amino]methyl]piperidine-1-carboxylic acid Formula: C21H26N4O5S MolecularWeight: 446.51994

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CN=C(N=C2)SCC(=O)NCC3CCCN(C3)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CN=C(N=C2)SCC(=O)NCC3CCCN(C3)C(=O)O)OC

InChI

InChI=1S/C21H26N4O5S/c1-29-17-6-5-15(8-18(17)30-2)16-10-23-20(24-11-16)31-13-19(26)22-9-14-4-3-7-25(12-14)21(27)28/h5-6,8,10-11,14H,3-4,7,9,12-13H2,1-2H3,(H,22,26)(H,27,28)