5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid

C10H12F3N3O2S — CID 122106543

IUPAC5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-5-2-6(7(17)18)4-16(3-5)9-14-8(15-19-9)10(11,12)13/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyLVACHJYIOAXLSL-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.10
Rot. Bonds2

About 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid

5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid (PubChem CID 122106543) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
PubChem CID122106543
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-5-2-6(7(17)18)4-16(3-5)9-14-8(15-19-9)10(11,12)13/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyLVACHJYIOAXLSL-UHFFFAOYSA-N
XLogP2.10
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate
CID 136574436
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304253
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]propanoic acid
CID 107304307
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]propanoic acid
CID 107304315
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]acetic acid
CID 107304319
4-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304329
4-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304330
4-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 107304331
3-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304332
3-Ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304333
3-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
CID 107304334
2-Methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxylic acid
CID 107304354

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid (CID 122106543) is 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The InChIKey is LVACHJYIOAXLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-5-2-6(7(17)18)4-16(3-5)9-14-8(15-19-9)10(11,12)13/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122106543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).