2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H13F3N2O2S — CID 58428847

IUPAC2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CN2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)9-8(10(17)18)19-7(15-9)6-16-4-2-1-3-5-16/h1-6H2,(H,17,18)
InChIKeyKIUMGZGPGSUOHL-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.85
Rot. Bonds3

About 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 58428847) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID58428847
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CN2CCCCC2)nc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)9-8(10(17)18)19-7(15-9)6-16-4-2-1-3-5-16/h1-6H2,(H,17,18)
InChIKeyKIUMGZGPGSUOHL-UHFFFAOYSA-N
XLogP2.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 58428847) is 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(CN2CCCCC2)nc1C(F)(F)F.
What is the InChIKey of 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KIUMGZGPGSUOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c12-11(13,14)9-8(10(17)18)19-7(15-9)6-16-4-2-1-3-5-16/h1-6H2,(H,17,18).
What are the key properties of 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58428847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).