2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid

C27H41N3O3S — CID 87836071

IUPAC2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2csc(CN3CCN(C(=O)O)C(C(C)(C)C)C3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H41N3O3S/c1-25(2,3)18-12-17(13-19(23(18)31)26(4,5)6)20-16-34-22(28-20)15-29-10-11-30(24(32)33)21(14-29)27(7,8)9/h12-13,16,21,31H,10-11,14-15H2,1-9H3,(H,32,33)
InChIKeyFYAALERYWVIDOJ-UHFFFAOYSA-N
MW487.71 g/mol
LogP6.32
Rot. Bonds3

About 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 87836071) has the molecular formula C27H41N3O3S and a molecular weight of 487.71 g/mol. Its IUPAC name is 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid
PubChem CID87836071
Molecular FormulaC27H41N3O3S
Molecular Weight487.71 g/mol
Exact Mass487.29
IUPAC Name2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2csc(CN3CCN(C(=O)O)C(C(C)(C)C)C3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H41N3O3S/c1-25(2,3)18-12-17(13-19(23(18)31)26(4,5)6)20-16-34-22(28-20)15-29-10-11-30(24(32)33)21(14-29)27(7,8)9/h12-13,16,21,31H,10-11,14-15H2,1-9H3,(H,32,33)
InChIKeyFYAALERYWVIDOJ-UHFFFAOYSA-N
XLogP6.32
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
CID 11256444
(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
CID 10178381
2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
CID 87312495
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
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
2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 172812968
2,6-ditert-butyl-4-[2-(1-methylpiperidin-2-yl)-1,3-thiazol-4-yl]phenol
CID 10215951
[4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-(3-ethoxythiophen-2-yl)methanone
CID 3741284
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
ethyl 2-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 87751263
N-[4-[[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl-methylamino]methyl]phenyl]thiophene-2-carboxamide
CID 87730111

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid (CID 87836071) is 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid is CC(C)(C)c1cc(-c2csc(CN3CCN(C(=O)O)C(C(C)(C)C)C3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is FYAALERYWVIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3S/c1-25(2,3)18-12-17(13-19(23(18)31)26(4,5)6)20-16-34-22(28-20)15-29-10-11-30(24(32)33)21(14-29)27(7,8)9/h12-13,16,21,31H,10-11,14-15H2,1-9H3,(H,32,33).
What are the key properties of 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 487.71 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87836071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).