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I0S

Summary
Name:(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide
Formula:C23 H25 N3 O4 S2
Formal charge:0
Formula weight:471.592 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylbenzene-1-sulfonyl)piperidine-2-carboxamide
OpenEye OEToolkits2.0.7(1~{S},2~{R})-~{N}-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonyl-piperidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1nc(cs1)c1ccc(OC)cc1)C1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI1.03InChI=1S/C23H25N3O4S2/c1-16-6-12-19(13-7-16)32(28,29)26-14-4-3-5-21(26)22(27)25-23-24-20(15-31-23)17-8-10-18(30-2)11-9-17/h6-13,15,21H,3-5,14H2,1-2H3,(H,24,25,27)
InChIKeyInChI1.03OXQNLLVUVDAEHC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(cc1)c2csc(NC(=O)[C@H]3CCCCN3[S](=O)(=O)c4ccc(C)cc4)n2
SMILESCACTVS3.385COc1ccc(cc1)c2csc(NC(=O)[CH]3CCCCN3[S](=O)(=O)c4ccc(C)cc4)n2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1)S(=O)(=O)[N@]2CCCC[C@@H]2C(=O)Nc3nc(cs3)c4ccc(cc4)OC
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)S(=O)(=O)N2CCCCC2C(=O)Nc3nc(cs3)c4ccc(cc4)OC

221051

PDB entries from 2024-06-12

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