ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(piperidin-1-ylcarbothioylsulfanylmethyl)pyrimidine-5-carboxylate

Systemtic Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(piperidin-1-ylcarbothioylsulfanylmethyl)pyrimidine-5-carboxylate Openeye Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(piperidine-1-carbothioylsulfanylmethyl)pyrimidine-5-carboxylate CAS Name: 2-(1,3-benzoxazol-2-ylamino)-4-[[[1-piperidinyl(sulfanylidene)methyl]thio]methyl]-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-(piperidine-1-carbothioylsulfanylmethyl)pyrimidine-5-carboxylate Traditional Name: 2-(1,3-benzoxazol-2-ylamino)-4-[(piperidine-1-carbothioylthio)methyl]pyrimidine-5-carboxylic acid ethyl ester Formula: C21H23N5O3S2 MolecularWeight: 457.56902

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1CSC(=S)N2CCCCC2)NC3=NC4=CC=CC=C4O3

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1CSC(=S)N2CCCCC2)NC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C21H23N5O3S2/c1-2-28-18(27)14-12-22-19(25-20-24-15-8-4-5-9-17(15)29-20)23-16(14)13-31-21(30)26-10-6-3-7-11-26/h4-5,8-9,12H,2-3,6-7,10-11,13H2,1H3,(H,22,23,24,25)