tert-butyl 4-(2,1,3-benzoxadiazol-5-yl)-1-[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 4-(2,1,3-benzoxadiazol-5-yl)-1-[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 4-(2,1,3-benzoxadiazol-5-yl)-1-[(3S,5S)-5-(thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate CAS Name: 4-(2,1,3-benzoxadiazol-5-yl)-1-[(3S,5S)-5-[oxo(3-thiazolidinyl)methyl]-3-pyrrolidinyl]-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(2,1,3-benzoxadiazol-5-yl)-1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate Traditional Name: 4-benzofurazan-5-yl-1-[(3S,5S)-5-(thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C23H33N6O4S+ MolecularWeight: 489.61092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCN(CC1)C2=CC3=NON=C3C=C2)C4CC(NC4)C(=O)N5CCSC5

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCN(CC1)C2=CC3=NON=C3C=C2)[C@H]4C[C@H](NC4)C(=O)N5CCSC5

InChI

InChI=1S/C23H33N6O4S/c1-23(2,3)32-22(31)29(17-13-20(24-14-17)21(30)28-8-11-34-15-28)9-6-27(7-10-29)16-4-5-18-19(12-16)26-33-25-18/h4-5,12,17,20,24H,6-11,13-15H2,1-3H3/q+1/t17-,20-/m0/s1