2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C10H12F3N3O2S — CID 62969343

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)6-15-1-3-16(4-2-15)9-14-5-7(19-9)8(17)18/h5H,1-4,6H2,(H,17,18)
InChIKeyIJRPSYZENVZAFH-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.53
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 62969343) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID62969343
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CC(F)(F)F)CC2)s1
InChIInChI=1S/C10H12F3N3O2S/c11-10(12,13)6-15-1-3-16(4-2-15)9-14-5-7(19-9)8(17)18/h5H,1-4,6H2,(H,17,18)
InChIKeyIJRPSYZENVZAFH-UHFFFAOYSA-N
XLogP1.53
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 62969343) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(CC(F)(F)F)CC2)s1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IJRPSYZENVZAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c11-10(12,13)6-15-1-3-16(4-2-15)9-14-5-7(19-9)8(17)18/h5H,1-4,6H2,(H,17,18).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62969343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).