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

C14H22N2O2S — CID 103252770

IUPAC4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCC(CCNCc2csc(C(=O)O)n2)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-2-4-11(5-3-10)6-7-15-8-12-9-19-13(16-12)14(17)18/h9-11,15H,2-8H2,1H3,(H,17,18)
InChIKeyLQVANCGABGNUNT-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.15
Rot. Bonds6

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

4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103252770) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103252770
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCC(CCNCc2csc(C(=O)O)n2)CC1
InChIInChI=1S/C14H22N2O2S/c1-10-2-4-11(5-3-10)6-7-15-8-12-9-19-13(16-12)14(17)18/h9-11,15H,2-8H2,1H3,(H,17,18)
InChIKeyLQVANCGABGNUNT-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103253204
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243495
4-[[(2-methylcyclopentyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 107419483
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[(thiolan-3-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107296987
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103254382
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103251563
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103252770) is 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is CC1CCC(CCNCc2csc(C(=O)O)n2)CC1.
What is the InChIKey of 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is LQVANCGABGNUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-2-4-11(5-3-10)6-7-15-8-12-9-19-13(16-12)14(17)18/h9-11,15H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103252770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).