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

C10H13F3N4O2S — CID 107305379

IUPACethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H13F3N4O2S/c1-2-19-7(18)6-5-14-3-4-17(6)9-15-8(16-20-9)10(11,12)13/h6,14H,2-5H2,1H3
InChIKeyOZPIODJKPXJTPU-UHFFFAOYSA-N
MW310.30 g/mol
LogP0.90
Rot. Bonds3

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

ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate (PubChem CID 107305379) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate
PubChem CID107305379
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Nameethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1nc(C(F)(F)F)ns1
InChIInChI=1S/C10H13F3N4O2S/c1-2-19-7(18)6-5-14-3-4-17(6)9-15-8(16-20-9)10(11,12)13/h6,14H,2-5H2,1H3
InChIKeyOZPIODJKPXJTPU-UHFFFAOYSA-N
XLogP0.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylate
CID 113432137
ethyl 1-(5-nitro-1,3-thiazol-2-yl)piperazine-2-carboxylate
CID 102771380
ethyl 1-(5,6-diethyl-1,2,4-triazin-3-yl)piperazine-2-carboxylate
CID 105363029
ethyl 1-(6-chloropyrazin-2-yl)piperazine-2-carboxylate
CID 116650861
ethyl 1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 65274919
ethyl 1-(4,4,4-trifluorobutyl)piperazine-2-carboxylate
CID 115514922
ethyl 1-(3-propyl-1,2,4-thiadiazol-5-yl)piperidine-2-carboxylate
CID 113331456
ethyl 1-(4-iodo-2-nitrophenyl)piperazine-2-carboxylate
CID 66082699
ethyl 1-piperidin-4-ylpiperazine-2-carboxylate
CID 141178631
ethyl 1-(1,3-thiazole-5-carbonyl)piperazine-2-carboxylate
CID 114031288
ethyl 1-(3-chloroprop-2-enyl)piperazine-2-carboxylate
CID 77074295
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate (CID 107305379) is ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1c1nc(C(F)(F)F)ns1.
What is the InChIKey of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate?
The InChIKey is OZPIODJKPXJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c1-2-19-7(18)6-5-14-3-4-17(6)9-15-8(16-20-9)10(11,12)13/h6,14H,2-5H2,1H3.
What are the key properties of ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate?
ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylate is sourced from PubChem (CID 107305379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).