3PW

5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide

Created:2014-10-02
Last modified:  2014-12-10

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count1
Bond Count44
Aromatic Bond Count15
2D diagram of 3PW

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Chemical Component Summary

Name5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
Systematic Name (OpenEye OEToolkits)5-chloranyl-N-[[(4S)-4-(1-methylimidazol-2-yl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-1-benzofuran-2-carboxamide
FormulaC17 H14 Cl N5 O4
Molecular Weight387.777
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2NC(=O)NC2(c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4
SMILESCACTVS3.385Cn1ccnc1[C]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
SMILESOpenEye OEToolkits1.9.2Cn1ccnc1C2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
Canonical SMILESCACTVS3.385 Cn1ccnc1[C@]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
Canonical SMILESOpenEye OEToolkits1.9.2 Cn1ccnc1[C@]2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
InChIInChI1.03 InChI=1S/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/m0/s1
InChIKeyInChI1.03 NPWGFJCNOCYDSO-KRWDZBQOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3358156
PubChem 86287516
ChEMBL CHEMBL3358156