5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole

C25H25N3O2 — CID 15991346

IUPAC5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C25H25N3O2/c1-16-6-8-17(9-7-16)21-15-14-20(24(26-21)29-5)22-27-23(30-28-22)18-10-12-19(13-11-18)25(2,3)4/h6-15H,1-5H3
InChIKeyDLAMCKXNFVEXJB-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.08
Rot. Bonds4

About 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole

5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 15991346) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID15991346
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C25H25N3O2/c1-16-6-8-17(9-7-16)21-15-14-20(24(26-21)29-5)22-27-23(30-28-22)18-10-12-19(13-11-18)25(2,3)4/h6-15H,1-5H3
InChIKeyDLAMCKXNFVEXJB-UHFFFAOYSA-N
XLogP6.08
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 15991346) is 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole is COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is DLAMCKXNFVEXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16-6-8-17(9-7-16)21-15-14-20(24(26-21)29-5)22-27-23(30-28-22)18-10-12-19(13-11-18)25(2,3)4/h6-15H,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole?
5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 399.49 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-[2-methoxy-6-(4-methylphenyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 15991346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).