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

C11H14F3N3O2S — CID 107305857

IUPACethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-2-19-8(18)7-3-5-17(6-4-7)10-15-9(16-20-10)11(12,13)14/h7H,2-6H2,1H3
InChIKeyZNGJRJGFZVRKRS-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.34
Rot. Bonds3

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

ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate (PubChem CID 107305857) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate
PubChem CID107305857
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Nameethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H14F3N3O2S/c1-2-19-8(18)7-3-5-17(6-4-7)10-15-9(16-20-10)11(12,13)14/h7H,2-6H2,1H3
InChIKeyZNGJRJGFZVRKRS-UHFFFAOYSA-N
XLogP2.34
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate (CID 107305857) is ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate?
The InChIKey is ZNGJRJGFZVRKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-2-19-8(18)7-3-5-17(6-4-7)10-15-9(16-20-10)11(12,13)14/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate?
ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate has a molecular weight of 309.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 107305857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).