3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid

C12H16N2O3S — CID 174867642

IUPAC3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(NCC1CCCCC1)c1cc(C(=O)O)sn1
InChIInChI=1S/C12H16N2O3S/c15-11(9-6-10(12(16)17)18-14-9)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,15)(H,16,17)
InChIKeyGBCPMJMNMZBGTD-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.15
Rot. Bonds4

About 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid

3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 174867642) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
PubChem CID174867642
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(NCC1CCCCC1)c1cc(C(=O)O)sn1
InChIInChI=1S/C12H16N2O3S/c15-11(9-6-10(12(16)17)18-14-9)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,15)(H,16,17)
InChIKeyGBCPMJMNMZBGTD-UHFFFAOYSA-N
XLogP2.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid (CID 174867642) is 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid is O=C(NCC1CCCCC1)c1cc(C(=O)O)sn1.
What is the InChIKey of 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is GBCPMJMNMZBGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-11(9-6-10(12(16)17)18-14-9)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2,(H,13,15)(H,16,17).
What are the key properties of 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid?
3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylcarbamoyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 174867642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).