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

C13H20N2O2S — CID 43664567

IUPAC4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCN(Cc1csc(C(=O)O)n1)C1CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-2-15(11-6-4-3-5-7-11)8-10-9-18-12(14-10)13(16)17/h9,11H,2-8H2,1H3,(H,16,17)
InChIKeyHKFBWCWNVVGGJD-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.00
Rot. Bonds5

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

4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664567) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664567
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCN(Cc1csc(C(=O)O)n1)C1CCCCC1
InChIInChI=1S/C13H20N2O2S/c1-2-15(11-6-4-3-5-7-11)8-10-9-18-12(14-10)13(16)17/h9,11H,2-8H2,1H3,(H,16,17)
InChIKeyHKFBWCWNVVGGJD-UHFFFAOYSA-N
XLogP3.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 43664567) is 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CCN(Cc1csc(C(=O)O)n1)C1CCCCC1.
What is the InChIKey of 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HKFBWCWNVVGGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-15(11-6-4-3-5-7-11)8-10-9-18-12(14-10)13(16)17/h9,11H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).