3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole

C22H27N3O5 — CID 1091871

IUPAC3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1cc(-c2nc(-c3ccc(C)nc3OCC)no2)cc(OCC)c1OCC
InChIInChI=1S/C22H27N3O5/c1-6-26-17-12-15(13-18(27-7-2)19(17)28-8-3)21-24-20(25-30-21)16-11-10-14(5)23-22(16)29-9-4/h10-13H,6-9H2,1-5H3
InChIKeyNGYNCNMCTKWJGL-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.70
Rot. Bonds10

About 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole

3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 1091871) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
PubChem CID1091871
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1cc(-c2nc(-c3ccc(C)nc3OCC)no2)cc(OCC)c1OCC
InChIInChI=1S/C22H27N3O5/c1-6-26-17-12-15(13-18(27-7-2)19(17)28-8-3)21-24-20(25-30-21)16-11-10-14(5)23-22(16)29-9-4/h10-13H,6-9H2,1-5H3
InChIKeyNGYNCNMCTKWJGL-UHFFFAOYSA-N
XLogP4.70
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole (CID 1091871) is 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole is CCOc1cc(-c2nc(-c3ccc(C)nc3OCC)no2)cc(OCC)c1OCC.
What is the InChIKey of 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NGYNCNMCTKWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-6-26-17-12-15(13-18(27-7-2)19(17)28-8-3)21-24-20(25-30-21)16-11-10-14(5)23-22(16)29-9-4/h10-13H,6-9H2,1-5H3.
What are the key properties of 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 413.47 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1091871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).