(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate

C18H13N5O4 — CID 55499088

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C18H13N5O4/c19-8-7-15(24)21-14-5-3-12(4-6-14)18(25)26-11-16-22-17(23-27-16)13-2-1-9-20-10-13/h1-6,9-10H,7,11H2,(H,21,24)
InChIKeyCAHOKTZOQAJACX-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.34
Rot. Bonds6

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 55499088) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID55499088
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C18H13N5O4/c19-8-7-15(24)21-14-5-3-12(4-6-14)18(25)26-11-16-22-17(23-27-16)13-2-1-9-20-10-13/h1-6,9-10H,7,11H2,(H,21,24)
InChIKeyCAHOKTZOQAJACX-UHFFFAOYSA-N
XLogP2.34
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[(2-cyanoacetyl)amino]benzoate
CID 55487736
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 30259115
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 55500365
4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoylamino]benzamide
CID 51233758
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(tetrazol-1-yl)benzoate
CID 55494808
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 55492264
N-(4-acetylphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 16765512
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995845
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46460553
2-cyano-N-[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
CID 168522742
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55491693

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate (CID 55499088) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCc2nc(-c3cccnc3)no2)cc1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is CAHOKTZOQAJACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c19-8-7-15(24)21-14-5-3-12(4-6-14)18(25)26-11-16-22-17(23-27-16)13-2-1-9-20-10-13/h1-6,9-10H,7,11H2,(H,21,24).
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 363.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 55499088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).