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

C13H20N2O2S — CID 79402940

IUPAC5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC2CCC(C)C(C)C2)c1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-7-4-5-10(6-8(7)2)14-12-11(13(16)17)9(3)15-18-12/h7-8,10,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyUEKGEMAKJLTZEC-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.39
Rot. Bonds3

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

5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402940) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402940
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC2CCC(C)C(C)C2)c1C(=O)O
InChIInChI=1S/C13H20N2O2S/c1-7-4-5-10(6-8(7)2)14-12-11(13(16)17)9(3)15-18-12/h7-8,10,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyUEKGEMAKJLTZEC-UHFFFAOYSA-N
XLogP3.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402940) is 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC2CCC(C)C(C)C2)c1C(=O)O.
What is the InChIKey of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is UEKGEMAKJLTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-7-4-5-10(6-8(7)2)14-12-11(13(16)17)9(3)15-18-12/h7-8,10,14H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).