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

C10H13F3N4O2S — CID 107304316

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H13F3N4O2S/c1-6(7(18)19)16-2-4-17(5-3-16)9-14-8(15-20-9)10(11,12)13/h6H,2-5H2,1H3,(H,18,19)
InChIKeyDAXXZENZQPEBBV-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.15
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid (PubChem CID 107304316) has the molecular formula C10H13F3N4O2S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
PubChem CID107304316
Molecular FormulaC10H13F3N4O2S
Molecular Weight310.30 g/mol
Exact Mass310.07
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2nc(C(F)(F)F)ns2)CC1
InChIInChI=1S/C10H13F3N4O2S/c1-6(7(18)19)16-2-4-17(5-3-16)9-14-8(15-20-9)10(11,12)13/h6H,2-5H2,1H3,(H,18,19)
InChIKeyDAXXZENZQPEBBV-UHFFFAOYSA-N
XLogP1.15
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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-[(3-Ethyl-1,2,4-thiadiazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258981
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]acetic acid
CID 107304271
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid
CID 107304272
2-[Propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304278
2-[Cyclopropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304281
2-[Butan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304282
2-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304287
2-[Propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304288
2-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304309
2-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304318
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]acetic acid
CID 107304322
2-Methyl-2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304323

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid (CID 107304316) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(c2nc(C(F)(F)F)ns2)CC1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
The InChIKey is DAXXZENZQPEBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2S/c1-6(7(18)19)16-2-4-17(5-3-16)9-14-8(15-20-9)10(11,12)13/h6H,2-5H2,1H3,(H,18,19).
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid?
2-[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, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 107304316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).