3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate

C21H19N3O5 — CID 55567788

IUPAC3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCCCc3nc(-c4cccnc4)no3)coc2c1
InChIInChI=1S/C21H19N3O5/c1-26-16-6-7-17-15(13-28-18(17)11-16)10-20(25)27-9-3-5-19-23-21(24-29-19)14-4-2-8-22-12-14/h2,4,6-8,11-13H,3,5,9-10H2,1H3
InChIKeyPBZMREHWBFIDGP-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.60
Rot. Bonds8

About 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 55567788) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID55567788
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)OCCCc3nc(-c4cccnc4)no3)coc2c1
InChIInChI=1S/C21H19N3O5/c1-26-16-6-7-17-15(13-28-18(17)11-16)10-20(25)27-9-3-5-19-23-21(24-29-19)14-4-2-8-22-12-14/h2,4,6-8,11-13H,3,5,9-10H2,1H3
InChIKeyPBZMREHWBFIDGP-UHFFFAOYSA-N
XLogP3.60
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.60
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

3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(3,4-dimethoxyphenyl)acetate
CID 55568618
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 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 55569306
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(pyrimidin-2-ylamino)propanoate
CID 55998602
N-(3-methoxyphenyl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51233747
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55568006
2-oxopropyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55327046
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
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
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55488353

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 55567788) is 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)OCCCc3nc(-c4cccnc4)no3)coc2c1.
What is the InChIKey of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is PBZMREHWBFIDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-26-16-6-7-17-15(13-28-18(17)11-16)10-20(25)27-9-3-5-19-23-21(24-29-19)14-4-2-8-22-12-14/h2,4,6-8,11-13H,3,5,9-10H2,1H3.
What are the key properties of 3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate?
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 393.40 g/mol, XLogP of 3.60, 8 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-(6-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 55567788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).