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

C13H20N2O2S — CID 103243495

IUPAC4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCCCC1CNCc1csc(C(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-9-4-2-3-5-10(9)6-14-7-11-8-18-12(15-11)13(16)17/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyQSCFBSCOFPMBON-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.76
Rot. Bonds5

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

4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103243495) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103243495
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCCCC1CNCc1csc(C(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-9-4-2-3-5-10(9)6-14-7-11-8-18-12(15-11)13(16)17/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyQSCFBSCOFPMBON-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-methylcyclopentyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 107419483
4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103253204
4-[(thiolan-3-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107296987
4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103254382
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55005181
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103251563
4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103264391
1-(2-methylcyclohexyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78992568
4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106278446
3-methyl-5-[[(2-methylcyclohexyl)methylamino]methyl]furan-2-carboxylic acid
CID 103243474
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103243495) is 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is CC1CCCCC1CNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is QSCFBSCOFPMBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-4-2-3-5-10(9)6-14-7-11-8-18-12(15-11)13(16)17/h8-10,14H,2-7H2,1H3,(H,16,17).
What are the key properties of 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103243495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).