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

C11H14F3N3O2S — CID 107304330

IUPAC4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-2-10(8(18)19)3-5-17(6-4-10)9-15-7(16-20-9)11(12,13)14/h2-6H2,1H3,(H,18,19)
InChIKeyDTIATONVMZWOLO-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.64
Rot. Bonds3

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

4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid (PubChem CID 107304330) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
PubChem CID107304330
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-2-10(8(18)19)3-5-17(6-4-10)9-15-7(16-20-9)11(12,13)14/h2-6H2,1H3,(H,18,19)
InChIKeyDTIATONVMZWOLO-UHFFFAOYSA-N
XLogP2.64
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-propyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
CID 107304336
4-ethyl-1-(3-ethyl-1,2,4-thiadiazol-5-yl)piperidine-4-carboxylic acid
CID 65270367
3-ethyl-1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 65270156
[4-methylsulfanyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methanamine
CID 107304497
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidine-3-carboxylic acid
CID 107304347
1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-4-propylpiperidine-4-carboxylic acid
CID 65270420
1-(5-bromo-1,3-thiazol-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 66981361
1-(3-methyl-1,2,4-thiadiazol-5-yl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 154785114
4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
CID 114449365
1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carbaldehyde
CID 107305985
5-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]pentan-1-amine
CID 107304475
4-ethyl-1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylic acid
CID 103205968

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid (CID 107304330) is 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
The InChIKey is DTIATONVMZWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-10(8(18)19)3-5-17(6-4-10)9-15-7(16-20-9)11(12,13)14/h2-6H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid?
4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 107304330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).