2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C9H10F2N2O2S — CID 167977566

IUPAC2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H](F)C[C@H](F)C2)s1
InChIInChI=1S/C9H10F2N2O2S/c10-5-1-6(11)4-13(3-5)9-12-2-7(16-9)8(14)15/h2,5-6H,1,3-4H2,(H,14,15)/t5-,6+
InChIKeyNVNFUBPGLHDSDZ-OLQVQODUSA-N
MW248.25 g/mol
LogP1.73
Rot. Bonds2

About 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 167977566) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID167977566
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Name2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@H](F)C[C@H](F)C2)s1
InChIInChI=1S/C9H10F2N2O2S/c10-5-1-6(11)4-13(3-5)9-12-2-7(16-9)8(14)15/h2,5-6H,1,3-4H2,(H,14,15)/t5-,6+
InChIKeyNVNFUBPGLHDSDZ-OLQVQODUSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Morpholin-4-yl)-1,3-thiazole-5-carboxylic acid
CID 15475835
2-(Pyrrolidin-1-yl)thiazole-5-carboxylic acid
CID 24229715
2-(Dimethylamino)-1,3-thiazole-5-carboxylic acid
CID 62753131
2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}-1,3-thiazole-5-carboxylic acid
CID 67294012
2-(4-Methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
CID 54595164
2-(4-Methylpiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62752431
2-{2-Azabicyclo[2.2.1]heptan-2-yl}-1,3-thiazole-5-carboxylic acid
CID 62753997
2-(4-Methyl-1-piperazinyl)-5-thiazolecarboxylic acid
CID 54595165
Fluoro 2-piperazin-1-yl-1,3-thiazole-5-carboxylate
CID 143108154
2-[(3R)-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 143277520
2-[(2S)-4-[2-(difluoromethoxy)ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774314
2-[(2S)-2-(difluoromethoxymethyl)-4-(3,3,3-trifluoropropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774484

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 167977566) is 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2C[C@H](F)C[C@H](F)C2)s1.
What is the InChIKey of 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NVNFUBPGLHDSDZ-OLQVQODUSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c10-5-1-6(11)4-13(3-5)9-12-2-7(16-9)8(14)15/h2,5-6H,1,3-4H2,(H,14,15)/t5-,6+.
What are the key properties of 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 248.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-difluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 167977566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).