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

C12H16F3N3O2S — CID 107304334

IUPAC3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H16F3N3O2S/c1-2-4-11(9(19)20)5-3-6-18(7-11)10-16-8(17-21-10)12(13,14)15/h2-7H2,1H3,(H,19,20)
InChIKeyMGYSELAHIYHNDJ-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.03
Rot. Bonds4

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

3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid (PubChem CID 107304334) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
PubChem CID107304334
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C12H16F3N3O2S/c1-2-4-11(9(19)20)5-3-6-18(7-11)10-16-8(17-21-10)12(13,14)15/h2-7H2,1H3,(H,19,20)
InChIKeyMGYSELAHIYHNDJ-UHFFFAOYSA-N
XLogP3.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.03
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
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-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]pyrrolidine-3-carboxylic acid
CID 107304336

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid (CID 107304334) is 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
The InChIKey is MGYSELAHIYHNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-2-4-11(9(19)20)5-3-6-18(7-11)10-16-8(17-21-10)12(13,14)15/h2-7H2,1H3,(H,19,20).
What are the key properties of 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid?
3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 107304334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).