3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole

C18H31N3O2 — CID 158266219

IUPAC3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
SMILESCC(C)c1noc(C(C)C)n1.Cc1c(C(C)C)noc1C(C)C
InChIInChI=1S/C10H17NO.C8H14N2O/c1-6(2)9-8(5)10(7(3)4)12-11-9;1-5(2)7-9-8(6(3)4)11-10-7/h6-7H,1-5H3;5-6H,1-4H3
InChIKeyGILWATXUCPSYFY-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.55
Rot. Bonds4

About 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole

3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole (PubChem CID 158266219) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
PubChem CID158266219
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole
SMILESCC(C)c1noc(C(C)C)n1.Cc1c(C(C)C)noc1C(C)C
InChIInChI=1S/C10H17NO.C8H14N2O/c1-6(2)9-8(5)10(7(3)4)12-11-9;1-5(2)7-9-8(6(3)4)11-10-7/h6-7H,1-5H3;5-6H,1-4H3
InChIKeyGILWATXUCPSYFY-UHFFFAOYSA-N
XLogP5.55
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
The IUPAC name of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole (CID 158266219) is 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
The canonical SMILES for 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole is CC(C)c1noc(C(C)C)n1.Cc1c(C(C)C)noc1C(C)C.
What is the InChIKey of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
The InChIKey is GILWATXUCPSYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C8H14N2O/c1-6(2)9-8(5)10(7(3)4)12-11-9;1-5(2)7-9-8(6(3)4)11-10-7/h6-7H,1-5H3;5-6H,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole?
3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole has a molecular weight of 321.47 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)-1,2,4-oxadiazole;4-methyl-3,5-di(propan-2-yl)-1,2-oxazole is sourced from PubChem (CID 158266219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).