tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate CAS Name: 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-[imino-(methylthio)methyl]-2-imidazolyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[1-but-2-ynyl-5-ethoxycarbonyl-4-(C-methylsulfanylcarbonimidoyl)imidazol-2-yl]piperazine-1-carboxylate Traditional Name: 4-[1-but-2-ynyl-5-carbethoxy-4-[(methylthio)carbonimidoyl]imidazol-2-yl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H31N5O4S MolecularWeight: 449.56694

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(N1CC#CC)N2CCN(CC2)C(=O)OC(C)(C)C)C(=N)SC

Isomeric SMILES

CCOC(=O)C1=C(N=C(N1CC#CC)N2CCN(CC2)C(=O)OC(C)(C)C)C(=N)SC

InChI

InChI=1S/C21H31N5O4S/c1-7-9-10-26-16(18(27)29-8-2)15(17(22)31-6)23-19(26)24-11-13-25(14-12-24)20(28)30-21(3,4)5/h22H,8,10-14H2,1-6H3