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

C13H20N2O2S — CID 79525743

IUPAC4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1csc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H20N2O2S/c1-2-11-8-18-13(15-11)14-7-9-3-5-10(6-4-9)12(16)17/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXBTSIVOLVAPMOO-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.01
Rot. Bonds5

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

4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79525743) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79525743
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1csc(NCC2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C13H20N2O2S/c1-2-11-8-18-13(15-11)14-7-9-3-5-10(6-4-9)12(16)17/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyXBTSIVOLVAPMOO-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorocyclohexyl)methyl]-4-ethyl-1,3-thiazol-2-amine
CID 106125836
methyl 2-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]acetate
CID 80575405
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]acetic acid
CID 80574969
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529638
2-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 64911049
4-ethyl-N-(oxolan-3-ylmethyl)-1,3-thiazol-2-amine
CID 62963555
2-[(4-ethyl-1,3-thiazol-2-yl)amino]acetic acid
CID 62960794
3-[2-[(3-methylcyclopentyl)methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 107415776
1-[(4-ethyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085919
2-amino-2-[2-[(4-ethylcyclohexyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527741
4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 172582162
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369903

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79525743) is 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is CCc1csc(NCC2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XBTSIVOLVAPMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-11-8-18-13(15-11)14-7-9-3-5-10(6-4-9)12(16)17/h8-10H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79525743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).