ethyl 4-[(6-methylpyridin-2-yl)methylamino]-3-[[1-(phenylmethyl)piperidin-4-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[(6-methylpyridin-2-yl)methylamino]-3-[[1-(phenylmethyl)piperidin-4-yl]carbamothioylamino]benzoate Openeye Name: ethyl 3-[(1-benzyl-4-piperidyl)carbamothioylamino]-4-[(6-methyl-2-pyridyl)methylamino]benzoate CAS Name: 4-[(6-methyl-2-pyridinyl)methylamino]-3-[[[[1-(phenylmethyl)-4-piperidinyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[(1-benzylpiperidin-4-yl)carbamothioylamino]-4-[(6-methylpyridin-2-yl)methylamino]benzoate Traditional Name: 3-[(1-benzyl-4-piperidyl)thiocarbamoylamino]-4-[(6-methyl-2-pyridyl)methylamino]benzoic acid ethyl ester Formula: C29H35N5O2S MolecularWeight: 517.6855

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)NCC2=CC=CC(=N2)C)NC(=S)NC3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)NCC2=CC=CC(=N2)C)NC(=S)NC3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C29H35N5O2S/c1-3-36-28(35)23-12-13-26(30-19-25-11-7-8-21(2)31-25)27(18-23)33-29(37)32-24-14-16-34(17-15-24)20-22-9-5-4-6-10-22/h4-13,18,24,30H,3,14-17,19-20H2,1-2H3,(H2,32,33,37)