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

C9H10F2N2O2S — CID 70955049

IUPAC2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCCC(F)(F)C2)n1
InChIInChI=1S/C9H10F2N2O2S/c10-9(11)2-1-3-13(5-9)8-12-6(4-16-8)7(14)15/h4H,1-3,5H2,(H,14,15)
InChIKeyDYRSNHLYYVFYDU-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.08
Rot. Bonds2

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

2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 70955049) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID70955049
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Name2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCCC(F)(F)C2)n1
InChIInChI=1S/C9H10F2N2O2S/c10-9(11)2-1-3-13(5-9)8-12-6(4-16-8)7(14)15/h4H,1-3,5H2,(H,14,15)
InChIKeyDYRSNHLYYVFYDU-UHFFFAOYSA-N
XLogP2.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 70955049) is 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N2CCCC(F)(F)C2)n1.
What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is DYRSNHLYYVFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c10-9(11)2-1-3-13(5-9)8-12-6(4-16-8)7(14)15/h4H,1-3,5H2,(H,14,15).
What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 248.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70955049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).