B4A

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

Created:2017-07-31
Last modified:  2018-01-10

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count0
Bond Count67
Aromatic Bond Count22
2D diagram of B4A

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Chemical Component Summary

Name2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Systematic Name (OpenEye OEToolkits)2-phenyl-~{N}-[5-[[1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide
FormulaC25 H26 N8 O2 S2
Molecular Weight534.656
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5
SMILESCACTVS3.385O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5
Canonical SMILESCACTVS3.385 O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 MRYCNTHLPRENBA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3770617
PubChem 121256411
ChEMBL CHEMBL3770617