4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane

C26H46N2S — CID 159092779

IUPAC4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)c1cnc(C(C)(C)C)s1.Cc1cnccc1C(C)(C)C
InChIInChI=1S/C11H19NS.C10H15N.C5H12/c1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-8-7-11-6-5-9(8)10(2,3)4;1-5(2,3)4/h7H,1-6H3;5-7H,1-4H3;1-4H3
InChIKeyKCGYOALGIXLBOX-UHFFFAOYSA-N
MW418.74 g/mol
LogP8.48
Rot. Bonds

About 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane

4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane (PubChem CID 159092779) has the molecular formula C26H46N2S and a molecular weight of 418.74 g/mol. Its IUPAC name is 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane.

Molecular Properties

Compound Name4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane
PubChem CID159092779
Molecular FormulaC26H46N2S
Molecular Weight418.74 g/mol
Exact Mass418.34
IUPAC Name4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)c1cnc(C(C)(C)C)s1.Cc1cnccc1C(C)(C)C
InChIInChI=1S/C11H19NS.C10H15N.C5H12/c1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-8-7-11-6-5-9(8)10(2,3)4;1-5(2,3)4/h7H,1-6H3;5-7H,1-4H3;1-4H3
InChIKeyKCGYOALGIXLBOX-UHFFFAOYSA-N
XLogP8.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane?
The IUPAC name of 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane (CID 159092779) is 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane.
What is the SMILES notation for 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane?
The canonical SMILES for 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane is CC(C)(C)C.CC(C)(C)c1cnc(C(C)(C)C)s1.Cc1cnccc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane?
The InChIKey is KCGYOALGIXLBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS.C10H15N.C5H12/c1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-8-7-11-6-5-9(8)10(2,3)4;1-5(2,3)4/h7H,1-6H3;5-7H,1-4H3;1-4H3.
What are the key properties of 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane?
4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane has a molecular weight of 418.74 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-methylpyridine;2,5-ditert-butyl-1,3-thiazole;2,2-dimethylpropane is sourced from PubChem (CID 159092779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).