4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid

C11H14F3N3O2S — CID 62968588

IUPAC4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CN2CCN(CC(F)(F)F)CC2)cs1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)7-17-3-1-16(2-4-17)5-8-6-20-9(15-8)10(18)19/h6H,1-5,7H2,(H,18,19)
InChIKeyJSCDENJQLLFFPO-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.52
Rot. Bonds4

About 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid

4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 62968588) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID62968588
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CN2CCN(CC(F)(F)F)CC2)cs1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)7-17-3-1-16(2-4-17)5-8-6-20-9(15-8)10(18)19/h6H,1-5,7H2,(H,18,19)
InChIKeyJSCDENJQLLFFPO-UHFFFAOYSA-N
XLogP1.52
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid (CID 62968588) is 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CN2CCN(CC(F)(F)F)CC2)cs1.
What is the InChIKey of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is JSCDENJQLLFFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)7-17-3-1-16(2-4-17)5-8-6-20-9(15-8)10(18)19/h6H,1-5,7H2,(H,18,19).
What are the key properties of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 62968588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).