(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol

C22H32N2O2S — CID 10178381

IUPAC(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
SMILESCC(C)(C)c1cc(-c2csc(CN3CC[C@@H](O)C3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32N2O2S/c1-21(2,3)16-9-14(10-17(20(16)26)22(4,5)6)18-13-27-19(23-18)12-24-8-7-15(25)11-24/h9-10,13,15,25-26H,7-8,11-12H2,1-6H3/t15-/m1/s1
InChIKeyZESUMGSKJSWFJG-OAHLLOKOSA-N
MW388.58 g/mol
LogP4.68
Rot. Bonds3

About (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 10178381) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
PubChem CID10178381
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
SMILESCC(C)(C)c1cc(-c2csc(CN3CC[C@@H](O)C3)n2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H32N2O2S/c1-21(2,3)16-9-14(10-17(20(16)26)22(4,5)6)18-13-27-19(23-18)12-24-8-7-15(25)11-24/h9-10,13,15,25-26H,7-8,11-12H2,1-6H3/t15-/m1/s1
InChIKeyZESUMGSKJSWFJG-OAHLLOKOSA-N
XLogP4.68
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

4-[2-(aziridin-1-ylmethyl)-1,3-thiazol-4-yl]-2,6-ditert-butylphenol
CID 11256444
2,6-ditert-butyl-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]phenol;hydrochloride
CID 87312495
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
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
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119917529
4-(4-fluorophenyl)-2-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 74241415
2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
CID 80690042
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-3-ol
CID 61435144
1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-3-ol
CID 130511552

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol (CID 10178381) is (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol is CC(C)(C)c1cc(-c2csc(CN3CC[C@@H](O)C3)n2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is ZESUMGSKJSWFJG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-21(2,3)16-9-14(10-17(20(16)26)22(4,5)6)18-13-27-19(23-18)12-24-8-7-15(25)11-24/h9-10,13,15,25-26H,7-8,11-12H2,1-6H3/t15-/m1/s1.
What are the key properties of (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 388.58 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 10178381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).