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

C21H25N3O5 — CID 1091863

IUPAC3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1cc(-c2nc(-c3ccc(C)nc3OC)no2)cc(OCC)c1OCC
InChIInChI=1S/C21H25N3O5/c1-6-26-16-11-14(12-17(27-7-2)18(16)28-8-3)20-23-19(24-29-20)15-10-9-13(4)22-21(15)25-5/h9-12H,6-8H2,1-5H3
InChIKeyGJEPMUVDOKDIQJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.31
Rot. Bonds9

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

3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 1091863) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
PubChem CID1091863
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
SMILESCCOc1cc(-c2nc(-c3ccc(C)nc3OC)no2)cc(OCC)c1OCC
InChIInChI=1S/C21H25N3O5/c1-6-26-16-11-14(12-17(27-7-2)18(16)28-8-3)20-23-19(24-29-20)15-10-9-13(4)22-21(15)25-5/h9-12H,6-8H2,1-5H3
InChIKeyGJEPMUVDOKDIQJ-UHFFFAOYSA-N
XLogP4.31
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole (CID 1091863) is 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole is CCOc1cc(-c2nc(-c3ccc(C)nc3OC)no2)cc(OCC)c1OCC.
What is the InChIKey of 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is GJEPMUVDOKDIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-6-26-16-11-14(12-17(27-7-2)18(16)28-8-3)20-23-19(24-29-20)15-10-9-13(4)22-21(15)25-5/h9-12H,6-8H2,1-5H3.
What are the key properties of 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole?
3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 399.45 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-6-methyl-3-pyridinyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1091863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).