diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate

C22H23N3O5 — CID 55436879

IUPACdiethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NCc2nc(-c3ccc(C)cc3)no2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H23N3O5/c1-4-28-21(26)16-10-17(22(27)29-5-2)12-18(11-16)23-13-19-24-20(25-30-19)15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3
InChIKeyNHPMSBCOFHFZKD-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.01
Rot. Bonds8

About diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate

diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate (PubChem CID 55436879) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate
PubChem CID55436879
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namediethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(NCc2nc(-c3ccc(C)cc3)no2)cc(C(=O)OCC)c1
InChIInChI=1S/C22H23N3O5/c1-4-28-21(26)16-10-17(22(27)29-5-2)12-18(11-16)23-13-19-24-20(25-30-19)15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3
InChIKeyNHPMSBCOFHFZKD-UHFFFAOYSA-N
XLogP4.01
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-fluoro-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 78847449
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
4-ethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 78815627
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
ethyl 4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100759940
phenyl N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322864
ethyl 4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]-3-methylbenzoate
CID 100762427
ethyl 4-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylcarbamothioylamino]benzoate
CID 100758330
2-(3,4-dimethylphenyl)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 50875098

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate (CID 55436879) is diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NCc2nc(-c3ccc(C)cc3)no2)cc(C(=O)OCC)c1.
What is the InChIKey of diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate?
The InChIKey is NHPMSBCOFHFZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-28-21(26)16-10-17(22(27)29-5-2)12-18(11-16)23-13-19-24-20(25-30-19)15-8-6-14(3)7-9-15/h6-12,23H,4-5,13H2,1-3H3.
What are the key properties of diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate?
diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55436879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).