QPW

2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide

Created: 2020-07-22
Last modified:  2020-08-26

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count16
2D diagram of QPW
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Chemical Component Summary

Name2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide
FormulaC24 H28 Cl N3 O4
Molecular Weight457.95
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCN(C[CH]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2
SMILESOpenEye OEToolkits2.0.7CCCN(CC1CCOC1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl
Canonical SMILESCACTVS3.385 CCCN(C[C@@H]1CCOC1)C(=O)c2cc(OC)c3oc(NCc4cccc(Cl)c4)nc3c2
Canonical SMILESOpenEye OEToolkits2.0.7 CCCN(C[C@@H]1CCOC1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl
InChIInChI1.03 InChI=1S/C24H28ClN3O4/c1-3-8-28(14-17-7-9-31-15-17)23(29)18-11-20-22(21(12-18)30-2)32-24(27-20)26-13-16-5-4-6-19(25)10-16/h4-6,10-12,17H,3,7-9,13-15H2,1-2H3,(H,26,27)/t17-/m0/s1
InChIKeyInChI1.03 RYXSWCUDMULFML-KRWDZBQOSA-N

Related Resource References

Resource NameReference
PubChem 154573642