2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid

C14H22N2O2S — CID 102630756

IUPAC2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESCC1C(NCc2cncs2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H22N2O2S/c1-9-12(16-7-10-6-15-8-19-10)5-4-11(13(17)18)14(9,2)3/h6,8-9,11-12,16H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyJQZPWBFSXGBBSS-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.76
Rot. Bonds4

About 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid (PubChem CID 102630756) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid
PubChem CID102630756
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid
SMILESCC1C(NCc2cncs2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C14H22N2O2S/c1-9-12(16-7-10-6-15-8-19-10)5-4-11(13(17)18)14(9,2)3/h6,8-9,11-12,16H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyJQZPWBFSXGBBSS-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,3-trimethyl-4-[(2-methylpyrazol-3-yl)methylamino]cyclohexane-1-carboxylic acid
CID 102631023
4-[(2-amino-2-oxoethyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630911
2,4,4-trimethyl-N-(1,3-thiazol-5-ylmethyl)cyclohexan-1-amine
CID 115732727
(2R,3R)-2-methyl-N-(1,3-thiazol-5-ylmethyl)oxolan-3-amine
CID 130933670
4-(cycloheptylmethylamino)-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102631085
2-(1,3-thiazol-5-ylmethylamino)cyclohexan-1-ol
CID 62758912
4-[3-(dimethylamino)propylamino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 102630939
2,2,3-trimethyl-4-(2-methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 102627481
2,2,3-trimethyl-4-(1H-pyrazole-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 102627574
4-methyl-2-(1,3-thiazol-5-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114391406
2-ethyl-N-(1,3-thiazol-5-ylmethyl)cyclopentan-1-amine
CID 115732788
1-(2,2-dimethylcyclopropyl)-2-(1,3-thiazol-5-yl)ethanone
CID 107004005

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid (CID 102630756) is 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid is CC1C(NCc2cncs2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is JQZPWBFSXGBBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9-12(16-7-10-6-15-8-19-10)5-4-11(13(17)18)14(9,2)3/h6,8-9,11-12,16H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(1,3-thiazol-5-ylmethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102630756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).