diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate

C18H20ClN3O6 — CID 33247967

IUPACdiethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)OCC
InChIInChI=1S/C18H20ClN3O6/c1-3-26-17(24)15(18(25)27-4-2)20-13(23)9-10-14-21-16(22-28-14)11-5-7-12(19)8-6-11/h5-8,15H,3-4,9-10H2,1-2H3,(H,20,23)
InChIKeyTUTFKWHRUPSZTH-UHFFFAOYSA-N
MW409.83 g/mol
LogP1.93
Rot. Bonds9

About diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate

diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate (PubChem CID 33247967) has the molecular formula C18H20ClN3O6 and a molecular weight of 409.83 g/mol. Its IUPAC name is diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
PubChem CID33247967
Molecular FormulaC18H20ClN3O6
Molecular Weight409.83 g/mol
Exact Mass409.10
IUPAC Namediethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)OCC
InChIInChI=1S/C18H20ClN3O6/c1-3-26-17(24)15(18(25)27-4-2)20-13(23)9-10-14-21-16(22-28-14)11-5-7-12(19)8-6-11/h5-8,15H,3-4,9-10H2,1-2H3,(H,20,23)
InChIKeyTUTFKWHRUPSZTH-UHFFFAOYSA-N
XLogP1.93
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
(2R)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylpropanamide
CID 9227893
N-(1-aminohexan-2-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119665361
(2S)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-ethylpropanamide
CID 9470716
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94051750
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pentan-2-ylpropanamide
CID 18092722
methyl (2S)-2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]propanoate
CID 87040359
ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17354588
N-[1-(4-chlorophenyl)ethyl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 133244447
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(furan-2-yl)ethyl]propanamide
CID 9482323
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 133209753
N-[(2S)-butan-2-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 41098778

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate?
The IUPAC name of diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate (CID 33247967) is diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate.
What is the SMILES notation for diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate?
The canonical SMILES for diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate is CCOC(=O)C(NC(=O)CCc1nc(-c2ccc(Cl)cc2)no1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate?
The InChIKey is TUTFKWHRUPSZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6/c1-3-26-17(24)15(18(25)27-4-2)20-13(23)9-10-14-21-16(22-28-14)11-5-7-12(19)8-6-11/h5-8,15H,3-4,9-10H2,1-2H3,(H,20,23).
What are the key properties of diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate?
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate has a molecular weight of 409.83 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate is sourced from PubChem (CID 33247967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).