2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid

C12H16N2O3S — CID 39367036

IUPAC2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H16N2O3S/c1-2-10(15)14-5-3-8(4-6-14)11-13-9(7-18-11)12(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLBHUFXQVGDFUFT-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.96
Rot. Bonds3

About 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid

2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 39367036) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID39367036
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
SMILESCCC(=O)N1CCC(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H16N2O3S/c1-2-10(15)14-5-3-8(4-6-14)11-13-9(7-18-11)12(16)17/h7-8H,2-6H2,1H3,(H,16,17)
InChIKeyLBHUFXQVGDFUFT-UHFFFAOYSA-N
XLogP1.96
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid (CID 39367036) is 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid is CCC(=O)N1CCC(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LBHUFXQVGDFUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-10(15)14-5-3-8(4-6-14)11-13-9(7-18-11)12(16)17/h7-8H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid?
2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propanoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39367036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).