4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid

C14H21N3O2S — CID 114359349

IUPAC4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C2CN3CCN2CC3)sc1C(=O)O
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)11-10(13(18)19)20-12(15-11)9-8-16-4-6-17(9)7-5-16/h9H,4-8H2,1-3H3,(H,18,19)
InChIKeyUVMWJSYHEKWKLS-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.81
Rot. Bonds2

About 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359349) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359349
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C2CN3CCN2CC3)sc1C(=O)O
InChIInChI=1S/C14H21N3O2S/c1-14(2,3)11-10(13(18)19)20-12(15-11)9-8-16-4-6-17(9)7-5-16/h9H,4-8H2,1-3H3,(H,18,19)
InChIKeyUVMWJSYHEKWKLS-UHFFFAOYSA-N
XLogP1.81
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-tert-butyl-2-(2,2-dimethylcyclopropyl)-1,3-thiazole-5-carboxylic acid
CID 107925329
4-tert-butyl-2-cyclopentyl-1,3-thiazole-5-carboxylic acid
CID 114359413
2-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 79969420
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 79969709
4-tert-butyl-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 62765613
4-tert-butyl-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 104961192
4-tert-butyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62765777
4-tert-butyl-2-[cyclopropyl(ethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765619
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
4-tert-butyl-2-morpholin-4-yl-1,3-thiazole-5-carboxylic acid
CID 62764238
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114359338

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid (CID 114359349) is 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(C2CN3CCN2CC3)sc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UVMWJSYHEKWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-14(2,3)11-10(13(18)19)20-12(15-11)9-8-16-4-6-17(9)7-5-16/h9H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 295.41 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).