diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate

C28H26N4O6 — CID 22433709

IUPACdiethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(NC(=O)NC(c2ccccc2)c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C28H26N4O6/c1-3-36-26(33)20-15-16-21(27(34)37-4-2)22(17-20)29-28(35)30-23(18-11-7-5-8-12-18)25-32-31-24(38-25)19-13-9-6-10-14-19/h5-17,23H,3-4H2,1-2H3,(H2,29,30,35)
InChIKeyJOHSWROPVKUEKJ-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.00
Rot. Bonds9

About diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate

diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate (PubChem CID 22433709) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate
PubChem CID22433709
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Namediethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1ccc(C(=O)OCC)c(NC(=O)NC(c2ccccc2)c2nnc(-c3ccccc3)o2)c1
InChIInChI=1S/C28H26N4O6/c1-3-36-26(33)20-15-16-21(27(34)37-4-2)22(17-20)29-28(35)30-23(18-11-7-5-8-12-18)25-32-31-24(38-25)19-13-9-6-10-14-19/h5-17,23H,3-4H2,1-2H3,(H2,29,30,35)
InChIKeyJOHSWROPVKUEKJ-UHFFFAOYSA-N
XLogP5.00
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 2-[[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate
CID 92700758
1-(2,5-dimethylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92711003
ethyl 4-[[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]benzoate
CID 92707756
4-ethoxy-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 46377580
1-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 92711015
1-(3,4-dimethoxyphenyl)-3-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92710998
1-(4-bromo-3-methylphenyl)-3-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 92711061
ethyl 2-[[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]acetate
CID 28697919
1-[(R)-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3,5-dimethylphenyl)urea
CID 92891976
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(2,5-dimethoxyphenyl)urea
CID 17252106
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-phenylmethyl]-3-(3-methylphenyl)urea
CID 20960287
2-(4-methylphenoxy)-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 46249420

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate (CID 22433709) is diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate is CCOC(=O)c1ccc(C(=O)OCC)c(NC(=O)NC(c2ccccc2)c2nnc(-c3ccccc3)o2)c1.
What is the InChIKey of diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate?
The InChIKey is JOHSWROPVKUEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-3-36-26(33)20-15-16-21(27(34)37-4-2)22(17-20)29-28(35)30-23(18-11-7-5-8-12-18)25-32-31-24(38-25)19-13-9-6-10-14-19/h5-17,23H,3-4H2,1-2H3,(H2,29,30,35).
What are the key properties of diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate?
diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate has a molecular weight of 514.54 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]carbamoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 22433709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).