5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole

C21H23N3O4S — CID 86276039

IUPAC5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)c(C3CC3)cn2)no1
InChIInChI=1S/C21H23N3O4S/c1-21(2,3)20-23-19(24-28-20)17-11-18(16(12-22-17)13-5-6-13)27-14-7-9-15(10-8-14)29(4,25)26/h7-13H,5-6H2,1-4H3
InChIKeyMPEOFTYVDLQIHX-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.50
Rot. Bonds5

About 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole

5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 86276039) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID86276039
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)c(C3CC3)cn2)no1
InChIInChI=1S/C21H23N3O4S/c1-21(2,3)20-23-19(24-28-20)17-11-18(16(12-22-17)13-5-6-13)27-14-7-9-15(10-8-14)29(4,25)26/h7-13H,5-6H2,1-4H3
InChIKeyMPEOFTYVDLQIHX-UHFFFAOYSA-N
XLogP4.50
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole (CID 86276039) is 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole is CC(C)(C)c1nc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)c(C3CC3)cn2)no1.
What is the InChIKey of 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is MPEOFTYVDLQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-21(2,3)20-23-19(24-28-20)17-11-18(16(12-22-17)13-5-6-13)27-14-7-9-15(10-8-14)29(4,25)26/h7-13H,5-6H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 413.50 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 86276039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).