4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole

C24H42N2OS — CID 161493774

IUPAC4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole
SMILESCc1noc(C(C)(C)C)c1C(C)(C)C.Cc1nsc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H21NO.C12H21NS/c2*1-8-9(11(2,3)4)10(14-13-8)12(5,6)7/h2*1-7H3
InChIKeyWFYAMNIXOTZQPU-UHFFFAOYSA-N
MW406.68 g/mol
LogP7.62
Rot. Bonds

About 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole

4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole (PubChem CID 161493774) has the molecular formula C24H42N2OS and a molecular weight of 406.68 g/mol. Its IUPAC name is 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole
PubChem CID161493774
Molecular FormulaC24H42N2OS
Molecular Weight406.68 g/mol
Exact Mass406.30
IUPAC Name4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole
SMILESCc1noc(C(C)(C)C)c1C(C)(C)C.Cc1nsc(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C12H21NO.C12H21NS/c2*1-8-9(11(2,3)4)10(14-13-8)12(5,6)7/h2*1-7H3
InChIKeyWFYAMNIXOTZQPU-UHFFFAOYSA-N
XLogP7.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole?
The IUPAC name of 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole (CID 161493774) is 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole.
What is the SMILES notation for 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole?
The canonical SMILES for 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole is Cc1noc(C(C)(C)C)c1C(C)(C)C.Cc1nsc(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole?
The InChIKey is WFYAMNIXOTZQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.C12H21NS/c2*1-8-9(11(2,3)4)10(14-13-8)12(5,6)7/h2*1-7H3.
What are the key properties of 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole?
4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole has a molecular weight of 406.68 g/mol, XLogP of 7.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3-methyl-1,2-oxazole;4,5-ditert-butyl-3-methyl-1,2-thiazole is sourced from PubChem (CID 161493774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).