5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C10H12F3N3O2S — CID 123918192

IUPAC5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1
InChIInChI=1S/C10H12F3N3O2S/c1-5-4-16(3-2-14-5)7-6(8(17)18)15-9(19-7)10(11,12)13/h5,14H,2-4H2,1H3,(H,17,18)
InChIKeyQIVDFFINEOIDSF-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.66
Rot. Bonds2

About 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 123918192) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID123918192
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1
InChIInChI=1S/C10H12F3N3O2S/c1-5-4-16(3-2-14-5)7-6(8(17)18)15-9(19-7)10(11,12)13/h5,14H,2-4H2,1H3,(H,17,18)
InChIKeyQIVDFFINEOIDSF-UHFFFAOYSA-N
XLogP1.66
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 123918192) is 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is CC1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1.
What is the InChIKey of 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is QIVDFFINEOIDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-5-4-16(3-2-14-5)7-6(8(17)18)15-9(19-7)10(11,12)13/h5,14H,2-4H2,1H3,(H,17,18).
What are the key properties of 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123918192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).