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SummaryGeometryRelated PDB entries

69V

Summary
Name:2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:C25 H25 N7 O3 S2
Formal charge:0
Formula weight:535.641 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
OpenEye OEToolkits2.0.42-phenyl-~{N}-[5-[4-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(c4nnc(OC1CCN(CC1)c3nnc(NC(=O)Cc2ccccc2)s3)s4)C(Cc5ccccc5)=O
InChIInChI1.03InChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34)
InChIKeyInChI1.03BAGWZESOKRULGY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILESCACTVS3.385O=C(Cc1ccccc1)Nc2sc(OC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILES_CANONICALOpenEye OEToolkits2.0.4c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)Cc5ccccc5
SMILESOpenEye OEToolkits2.0.4c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)Cc5ccccc5

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PDB entries from 2024-09-11

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