3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate

C20H21N3O5 — CID 55568618

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCCCc2nc(-c3cccnc3)no2)cc1OC
InChIInChI=1S/C20H21N3O5/c1-25-16-8-7-14(11-17(16)26-2)12-19(24)27-10-4-6-18-22-20(23-28-18)15-5-3-9-21-13-15/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3
InChIKeyVVCRFVQHLFTFMJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.87
Rot. Bonds9

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 55568618) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
PubChem CID55568618
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCCCc2nc(-c3cccnc3)no2)cc1OC
InChIInChI=1S/C20H21N3O5/c1-25-16-8-7-14(11-17(16)26-2)12-19(24)27-10-4-6-18-22-20(23-28-18)15-5-3-9-21-13-15/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3
InChIKeyVVCRFVQHLFTFMJ-UHFFFAOYSA-N
XLogP2.87
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1105282
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55567788
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55567775
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(pyrimidin-2-ylamino)propanoate
CID 55998602
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55499949
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55939166
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 55568956
methyl 2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474655
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-[(2-methylbenzoyl)amino]propanoate
CID 55568394
2-(3,4-dimethoxyphenyl)-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 110324159
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55939021

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate (CID 55568618) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCCCc2nc(-c3cccnc3)no2)cc1OC.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is VVCRFVQHLFTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-25-16-8-7-14(11-17(16)26-2)12-19(24)27-10-4-6-18-22-20(23-28-18)15-5-3-9-21-13-15/h3,5,7-9,11,13H,4,6,10,12H2,1-2H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 383.40 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 55568618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).