3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid

C13H20N2O2S — CID 63042984

IUPAC3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCc1nc(CNC2CCCC(C(=O)O)C2)cs1
InChIInChI=1S/C13H20N2O2S/c1-2-12-15-11(8-18-12)7-14-10-5-3-4-9(6-10)13(16)17/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyWCFDQNZGOYUCIY-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.44
Rot. Bonds5

About 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid

3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 63042984) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID63042984
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCc1nc(CNC2CCCC(C(=O)O)C2)cs1
InChIInChI=1S/C13H20N2O2S/c1-2-12-15-11(8-18-12)7-14-10-5-3-4-9(6-10)13(16)17/h8-10,14H,2-7H2,1H3,(H,16,17)
InChIKeyWCFDQNZGOYUCIY-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylcyclopropan-1-amine
CID 62396376
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3-dimethylcyclohexan-1-amine
CID 81422509
2-ethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine
CID 55031515
3-(pyrimidin-4-ylmethylamino)cyclohexane-1-carboxylic acid
CID 65066829
3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63041849
[4-[(2-ethyl-1,3-thiazol-4-yl)methylamino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 47619089
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
(1S,3R,4R)-3-amino-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 155939301
3-[(3-methyl-2-pyridinyl)methylamino]cyclohexane-1-carboxylic acid
CID 112650858
3-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 55148655
2-(2-ethyl-1,3-thiazol-4-yl)-N-(2-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 120602063
2-(2-ethyl-1,3-thiazol-4-yl)-N-[2-[[(2-methylpyrimidin-5-yl)methylamino]methyl]cyclopentyl]acetamide
CID 154801021

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid (CID 63042984) is 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid is CCc1nc(CNC2CCCC(C(=O)O)C2)cs1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WCFDQNZGOYUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-12-15-11(8-18-12)7-14-10-5-3-4-9(6-10)13(16)17/h8-10,14H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid?
3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazol-4-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).