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

C20H28N2OS — CID 11256444

IUPAC4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2csc(CN3CC3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N2OS/c1-19(2,3)14-9-13(10-15(18(14)23)20(4,5)6)16-12-24-17(21-16)11-22-7-8-22/h9-10,12,23H,7-8,11H2,1-6H3
InChIKeyHMYIBCGIOIGXEW-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.93
Rot. Bonds3

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

4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol (PubChem CID 11256444) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
PubChem CID11256444
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC Name4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2csc(CN3CC3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N2OS/c1-19(2,3)14-9-13(10-15(18(14)23)20(4,5)6)16-12-24-17(21-16)11-22-7-8-22/h9-10,12,23H,7-8,11H2,1-6H3
InChIKeyHMYIBCGIOIGXEW-UHFFFAOYSA-N
XLogP4.93
TPSA36.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
CID 87312495
(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
CID 10178381
2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid
CID 87836071
2,6-ditert-butyl-4-(2-methyl-1,3-thiazol-4-yl)phenol
CID 2742347
2,6-ditert-butyl-4-[2-(propylaminomethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
CID 87312849
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
2,6-ditert-butyl-4-[2-(1-methylpiperidin-2-yl)-1,3-thiazol-4-yl]phenol
CID 10215951
2-[(4-methylpiperazin-1-yl)methyl]-4-(4-prop-1-en-2-ylphenyl)-1,3-thiazole
CID 142085789
2,6-ditert-butyl-4-[2-(4-morpholin-4-yloxan-4-yl)-1,3-thiazol-4-yl]phenol
CID 25221007
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
2,6-ditert-butyl-4-[(4-methylpiperazin-1-yl)methyl]phenol
CID 751703
4-[2-(4-aminooxan-4-yl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
CID 25222459

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol (CID 11256444) is 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(-c2csc(CN3CC3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
The InChIKey is HMYIBCGIOIGXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-19(2,3)14-9-13(10-15(18(14)23)20(4,5)6)16-12-24-17(21-16)11-22-7-8-22/h9-10,12,23H,7-8,11H2,1-6H3.
What are the key properties of 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol?
4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol has a molecular weight of 344.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol is sourced from PubChem (CID 11256444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).