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

C12H16F3N5O3S — CID 23724155

IUPACethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H16F3N5O3S/c1-2-23-11(22)20-5-3-19(4-6-20)7-8(21)16-10-18-17-9(24-10)12(13,14)15/h2-7H2,1H3,(H,16,18,21)
InChIKeyGLZHUJKQIZWXAU-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.27
Rot. Bonds4

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

ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 23724155) has the molecular formula C12H16F3N5O3S and a molecular weight of 367.35 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate
PubChem CID23724155
Molecular FormulaC12H16F3N5O3S
Molecular Weight367.35 g/mol
Exact Mass367.09
IUPAC Nameethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C12H16F3N5O3S/c1-2-23-11(22)20-5-3-19(4-6-20)7-8(21)16-10-18-17-9(24-10)12(13,14)15/h2-7H2,1H3,(H,16,18,21)
InChIKeyGLZHUJKQIZWXAU-UHFFFAOYSA-N
XLogP1.27
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate (CID 23724155) is ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is GLZHUJKQIZWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O3S/c1-2-23-11(22)20-5-3-19(4-6-20)7-8(21)16-10-18-17-9(24-10)12(13,14)15/h2-7H2,1H3,(H,16,18,21).
What are the key properties of ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate?
ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 23724155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).