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SummaryGeometryRelated PDB entries

B4A

Summary
Name:2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:C25 H26 N8 O2 S2
Formal charge:0
Formula weight:534.656 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits2.0.62-phenyl-~{N}-[5-[[1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5
InChIInChI1.03InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)
InChIKeyInChI1.03MRYCNTHLPRENBA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILESCACTVS3.385O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5

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PDB entries from 2024-07-10

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