4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid

C12H17NO2S — CID 65395115

IUPAC4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cscn2)(C(=O)O)CC1
InChIInChI=1S/C12H17NO2S/c1-9-2-4-12(5-3-9,11(14)15)6-10-7-16-8-13-10/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyALCPREFLBGBQTE-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.97
Rot. Bonds3

About 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid

4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 65395115) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID65395115
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCC(Cc2cscn2)(C(=O)O)CC1
InChIInChI=1S/C12H17NO2S/c1-9-2-4-12(5-3-9,11(14)15)6-10-7-16-8-13-10/h7-9H,2-6H2,1H3,(H,14,15)
InChIKeyALCPREFLBGBQTE-UHFFFAOYSA-N
XLogP2.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(1,3-thiazol-4-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63823966
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688
4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107057485
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65395743
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 65395111
4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 65394284
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
1-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393457
1-[(5-chlorothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65393039
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
4-methyl-1-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 79425432
2-(1,3-thiazol-4-ylmethyl)oxane-2-carboxylic acid
CID 127019769

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid (CID 65395115) is 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid is CC1CCC(Cc2cscn2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is ALCPREFLBGBQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-2-4-12(5-3-9,11(14)15)6-10-7-16-8-13-10/h7-9H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid?
4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,3-thiazol-4-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65395115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).