3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid

C10H13F3N4O2S — CID 107304272

IUPAC3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H13F3N4O2S/c11-10(12,13)8-14-9(20-15-8)17-5-3-16(4-6-17)2-1-7(18)19/h1-6H2,(H,18,19)
InChIKeyABMCFUIGTHGWNF-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.15
Rot. Bonds4

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

3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid (PubChem CID 107304272) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
PubChem CID107304272
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Name3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H13F3N4O2S/c11-10(12,13)8-14-9(20-15-8)17-5-3-16(4-6-17)2-1-7(18)19/h1-6H2,(H,18,19)
InChIKeyABMCFUIGTHGWNF-UHFFFAOYSA-N
XLogP1.15
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid
CID 107304271
3-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304276
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304286
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304289
2-Methyl-3-{methyl[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino}propanoic acid
CID 107304302
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
CID 107304316
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304325
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazine-2-carboxylic acid
CID 107305380
Methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107305865
Methyl 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoate
CID 107305886
3-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 113943857
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanoic acid
CID 113943863

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid (CID 107304272) is 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
The InChIKey is ABMCFUIGTHGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c11-10(12,13)8-14-9(20-15-8)17-5-3-16(4-6-17)2-1-7(18)19/h1-6H2,(H,18,19).
What are the key properties of 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid has a molecular weight of 310.30 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 107304272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).