2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C12H16N2O3S — CID 39367040

IUPAC2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)N1CCC(c2nc(C)c(C(=O)O)s2)CC1
InChIInChI=1S/C12H16N2O3S/c1-7-10(12(16)17)18-11(13-7)9-3-5-14(6-4-9)8(2)15/h9H,3-6H2,1-2H3,(H,16,17)
InChIKeyGUAHRNQLEXOEFN-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.88
Rot. Bonds2

About 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39367040) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39367040
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCC(=O)N1CCC(c2nc(C)c(C(=O)O)s2)CC1
InChIInChI=1S/C12H16N2O3S/c1-7-10(12(16)17)18-11(13-7)9-3-5-14(6-4-9)8(2)15/h9H,3-6H2,1-2H3,(H,16,17)
InChIKeyGUAHRNQLEXOEFN-UHFFFAOYSA-N
XLogP1.88
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39367040) is 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is CC(=O)N1CCC(c2nc(C)c(C(=O)O)s2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is GUAHRNQLEXOEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7-10(12(16)17)18-11(13-7)9-3-5-14(6-4-9)8(2)15/h9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39367040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).