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

C12H17NO2S — CID 172582162

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(CC2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C12H17NO2S/c1-8-13-11(7-16-8)6-9-2-4-10(5-3-9)12(14)15/h7,9-10H,2-6H2,1H3,(H,14,15)
InChIKeyRKRDXIUGQOOJPS-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.89
Rot. Bonds3

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

4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 172582162) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID172582162
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(CC2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C12H17NO2S/c1-8-13-11(7-16-8)6-9-2-4-10(5-3-9)12(14)15/h7,9-10H,2-6H2,1H3,(H,14,15)
InChIKeyRKRDXIUGQOOJPS-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexan-1-amine
CID 83262106
4-(cyclohexylmethyl)-2-methyl-1,3-thiazole
CID 174858890
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106041455
4-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 116968773
2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid
CID 166279160
3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63041849
4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525743
1-cyclooctyl-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 80602505
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 106490163
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529638
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 43355974
1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441678

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid (CID 172582162) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid is Cc1nc(CC2CCC(C(=O)O)CC2)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RKRDXIUGQOOJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-13-11(7-16-8)6-9-2-4-10(5-3-9)12(14)15/h7,9-10H,2-6H2,1H3,(H,14,15).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172582162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).