4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol

C22H32N2O2S — CID 25222459

IUPAC4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2csc(C3(N)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32N2O2S/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)17-13-27-19(24-17)22(23)7-9-26-10-8-22/h11-13,25H,7-10,23H2,1-6H3
InChIKeyJYLAYFCWPZLYBS-UHFFFAOYSA-N
MW388.58 g/mol
LogP5.08
Rot. Bonds2

About 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol

4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol (PubChem CID 25222459) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
PubChem CID25222459
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2csc(C3(N)CCOCC3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32N2O2S/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)17-13-27-19(24-17)22(23)7-9-26-10-8-22/h11-13,25H,7-10,23H2,1-6H3
InChIKeyJYLAYFCWPZLYBS-UHFFFAOYSA-N
XLogP5.08
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol (CID 25222459) is 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(-c2csc(C3(N)CCOCC3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
The InChIKey is JYLAYFCWPZLYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-20(2,3)15-11-14(12-16(18(15)25)21(4,5)6)17-13-27-19(24-17)22(23)7-9-26-10-8-22/h11-13,25H,7-10,23H2,1-6H3.
What are the key properties of 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol has a molecular weight of 388.58 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol is sourced from PubChem (CID 25222459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).