4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

C9H10F3N3O2S — CID 21100293

IUPAC4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)s2)CC1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)6-5-13-7(18-6)14-1-3-15(4-2-14)8(16)17/h5H,1-4H2,(H,16,17)
InChIKeyXTAHGWQIKVFANE-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.96
Rot. Bonds1

About 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 21100293) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
PubChem CID21100293
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(C(F)(F)F)s2)CC1
InChIInChI=1S/C9H10F3N3O2S/c10-9(11,12)6-5-13-7(18-6)14-1-3-15(4-2-14)8(16)17/h5H,1-4H2,(H,16,17)
InChIKeyXTAHGWQIKVFANE-UHFFFAOYSA-N
XLogP1.96
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (CID 21100293) is 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is XTAHGWQIKVFANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c10-9(11,12)6-5-13-7(18-6)14-1-3-15(4-2-14)8(16)17/h5H,1-4H2,(H,16,17).
What are the key properties of 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 21100293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).