3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid

C14H22N2O2S — CID 79402530

IUPAC3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCC2CCC(C)CC2)c1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-9-3-5-11(6-4-9)7-8-15-13-12(14(17)18)10(2)16-19-13/h9,11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyGEBMDVUDNZWHOX-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.78
Rot. Bonds5

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

3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402530) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402530
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NCCC2CCC(C)CC2)c1C(=O)O
InChIInChI=1S/C14H22N2O2S/c1-9-3-5-11(6-4-9)7-8-15-13-12(14(17)18)10(2)16-19-13/h9,11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyGEBMDVUDNZWHOX-UHFFFAOYSA-N
XLogP3.78
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid (CID 79402530) is 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NCCC2CCC(C)CC2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is GEBMDVUDNZWHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9-3-5-11(6-4-9)7-8-15-13-12(14(17)18)10(2)16-19-13/h9,11,15H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).