4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid

C17H28N2O2S — CID 82227575

IUPAC4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(CCc1nc(C(C)(C)C)c(C(=O)O)s1)C1CCCCC1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)15-14(16(20)21)22-13(18-15)10-11-19(4)12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,20,21)
InChIKeyBRIFMLFLWKWXQB-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.95
Rot. Bonds5

About 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82227575) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82227575
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN(CCc1nc(C(C)(C)C)c(C(=O)O)s1)C1CCCCC1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)15-14(16(20)21)22-13(18-15)10-11-19(4)12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,20,21)
InChIKeyBRIFMLFLWKWXQB-UHFFFAOYSA-N
XLogP3.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-[cycloheptyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 63514616
4-tert-butyl-2-(oxan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 114359333
4-tert-butyl-2-cyclopentyl-1,3-thiazole-5-carboxylic acid
CID 114359413
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359474
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114359338
2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358894
1-[4-tert-butyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]ethanone
CID 82439543
1-(4-tert-butyl-2-propyl-1,3-thiazol-5-yl)ethanone
CID 82438513
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine
CID 43614327
2-[2-(4-methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 94971363

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 82227575) is 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid is CN(CCc1nc(C(C)(C)C)c(C(=O)O)s1)C1CCCCC1.
What is the InChIKey of 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BRIFMLFLWKWXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-17(2,3)15-14(16(20)21)22-13(18-15)10-11-19(4)12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,20,21).
What are the key properties of 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[cyclohexyl(methyl)amino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).