methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate

C11H15F3N4O2S — CID 107305886

IUPACmethyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H15F3N4O2S/c1-20-8(19)2-3-17-4-6-18(7-5-17)10-15-9(16-21-10)11(12,13)14/h2-7H2,1H3
InChIKeyYQZZXBARDLPSAC-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate

methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate (PubChem CID 107305886) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate
PubChem CID107305886
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Namemethyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C11H15F3N4O2S/c1-20-8(19)2-3-17-4-6-18(7-5-17)10-15-9(16-21-10)11(12,13)14/h2-7H2,1H3
InChIKeyYQZZXBARDLPSAC-UHFFFAOYSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate (CID 107305886) is methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate?
The InChIKey is YQZZXBARDLPSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c1-20-8(19)2-3-17-4-6-18(7-5-17)10-15-9(16-21-10)11(12,13)14/h2-7H2,1H3.
What are the key properties of methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate?
methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate has a molecular weight of 324.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 107305886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).