3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid

C15H24N2O2S — CID 103968589

IUPAC3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC2CC(C)(C)CC(C)(C)C2)c1C(=O)O
InChIInChI=1S/C15H24N2O2S/c1-9-11(13(18)19)12(20-17-9)16-10-6-14(2,3)8-15(4,5)7-10/h10,16H,6-8H2,1-5H3,(H,18,19)
InChIKeyJMCCYKSTGIVBEM-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.17
Rot. Bonds3

About 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 103968589) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid
PubChem CID103968589
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC2CC(C)(C)CC(C)(C)C2)c1C(=O)O
InChIInChI=1S/C15H24N2O2S/c1-9-11(13(18)19)12(20-17-9)16-10-6-14(2,3)8-15(4,5)7-10/h10,16H,6-8H2,1-5H3,(H,18,19)
InChIKeyJMCCYKSTGIVBEM-UHFFFAOYSA-N
XLogP4.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Cyclopropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 16768470
3-Methyl-5-(3,3,3-trifluoropropylamino)-1,2-thiazole-4-carboxylic acid
CID 79401911
3-Methyl-5-(4,4,4-trifluorobutan-2-ylamino)-1,2-thiazole-4-carboxylic acid
CID 105939525
3-Methyl-5-(4,4,4-trifluorobutylamino)-1,2-thiazole-4-carboxylic acid
CID 115522984
3-Methyl-5-(5,5,5-trifluoropentylamino)-1,2-thiazole-4-carboxylic acid
CID 115522987
5-(Ethylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 16767956
3-Methyl-5-(propan-2-ylamino)-1,2-thiazole-4-carboxylic acid
CID 16768498
3-Methyl-5-(prop-2-enylamino)-1,2-thiazole-4-carboxylic acid
CID 16767889
3-Methyl-5-(propylamino)-1,2-thiazole-4-carboxylic acid
CID 16768060
5-(3-Methoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 16768148
3-Methyl-5-(2-methylprop-2-enylamino)-1,2-thiazole-4-carboxylic acid
CID 16768246
5-(3-Cyclohexylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868621

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid (CID 103968589) is 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC2CC(C)(C)CC(C)(C)C2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is JMCCYKSTGIVBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-9-11(13(18)19)12(20-17-9)16-10-6-14(2,3)8-15(4,5)7-10/h10,16H,6-8H2,1-5H3,(H,18,19).
What are the key properties of 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 296.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 103968589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).