6ZO

(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate

Created:2016-08-01
Last modified:  2016-08-10

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count56
Aromatic Bond Count12
2D diagram of 6ZO

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Chemical Component Summary

Name(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
Systematic Name (OpenEye OEToolkits)[3,5-bis(chloranyl)phenyl]methyl 4-[3-oxidanylidene-3-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
FormulaC22 H21 Cl2 N3 O5
Molecular Weight478.325
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(c1cc(cc(c1)Cl)Cl)OC(N4CCN(CCC(c3cc2OC(=O)Nc2cc3)=O)CC4)=O
SMILESCACTVS3.385Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1
SMILESOpenEye OEToolkits2.0.5c1cc2c(cc1C(=O)CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)OC(=O)N2
Canonical SMILESCACTVS3.385 Clc1cc(Cl)cc(COC(=O)N2CCN(CC2)CCC(=O)c3ccc4NC(=O)Oc4c3)c1
Canonical SMILESOpenEye OEToolkits2.0.5 c1cc2c(cc1C(=O)CCN3CCN(CC3)C(=O)OCc4cc(cc(c4)Cl)Cl)OC(=O)N2
InChIInChI1.03 InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
InChIKeyInChI1.03 JMSUDQYHPSNBSN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3186509
PubChem 25265312
ChEMBL CHEMBL3186509