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

C10H12F3N3O2S — CID 107304332

IUPAC3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-9(7(17)18)3-2-4-16(5-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeyLBVLOWQEEVNVQG-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.25
Rot. Bonds2

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

3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid (PubChem CID 107304332) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
PubChem CID107304332
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-9(7(17)18)3-2-4-16(5-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18)
InChIKeyLBVLOWQEEVNVQG-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-Dimethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxylic acid
CID 105576806
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-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
3-Propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304336
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-3-yl]butanoic acid
CID 107304402

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid (CID 107304332) is 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The InChIKey is LBVLOWQEEVNVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-9(7(17)18)3-2-4-16(5-9)8-14-6(15-19-8)10(11,12)13/h2-5H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
3-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 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 107304332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).