ethyl 1-[4-[[4-chloranyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]carbonylpiperidine-3-carboxylate

Systemtic Name: ethyl 1-[4-[[4-chloranyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]carbonylpiperidine-3-carboxylate Openeye Name: ethyl 1-[4-[[4-chloro-6-[4-[(E)-cinnamyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate CAS Name: 1-[[4-[[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]-2-pyrimidinyl]thio]methyl]phenyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate Traditional Name: 1-[4-[[[4-chloro-6-[4-[(E)-cinnamyl]piperazino]pyrimidin-2-yl]thio]methyl]benzoyl]nipecotic acid ethyl ester Formula: C33H38ClN5O3S MolecularWeight: 620.20452

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C2=CC=C(C=C2)CSC3=NC(=CC(=N3)Cl)N4CCN(CC4)CC=CC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C(=O)C2=CC=C(C=C2)CSC3=NC(=CC(=N3)Cl)N4CCN(CC4)C/C=C/C5=CC=CC=C5

InChI

InChI=1S/C33H38ClN5O3S/c1-2-42-32(41)28-11-7-17-39(23-28)31(40)27-14-12-26(13-15-27)24-43-33-35-29(34)22-30(36-33)38-20-18-37(19-21-38)16-6-10-25-8-4-3-5-9-25/h3-6,8-10,12-15,22,28H,2,7,11,16-21,23-24H2,1H3/b10-6+