3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid

C11H14F3N3O2S — CID 80996624

IUPAC3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
SMILESO=C(O)C(CN1CCN(c2nccs2)CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8(9(18)19)7-16-2-4-17(5-3-16)10-15-1-6-20-10/h1,6,8H,2-5,7H2,(H,18,19)
InChIKeySAIBZGDCOXUBMS-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.53
Rot. Bonds4

About 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid

3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid (PubChem CID 80996624) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
PubChem CID80996624
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
SMILESO=C(O)C(CN1CCN(c2nccs2)CC1)C(F)(F)F
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)8(9(18)19)7-16-2-4-17(5-3-16)10-15-1-6-20-10/h1,6,8H,2-5,7H2,(H,18,19)
InChIKeySAIBZGDCOXUBMS-UHFFFAOYSA-N
XLogP1.53
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid with MolForge

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Related Compounds

3,3,3-trifluoro-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]propanoic acid
CID 80997447
2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 63067892
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
2-ethoxy-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
CID 63068067
N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid
CID 83042107
1-(4-phenylphenoxy)-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 51312086
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
2,2,2-trifluoro-N-[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]ethanamine
CID 62573229
2-methyl-N-propan-2-yl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-amine
CID 62425655

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid (CID 80996624) is 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid is O=C(O)C(CN1CCN(c2nccs2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid?
The InChIKey is SAIBZGDCOXUBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)8(9(18)19)7-16-2-4-17(5-3-16)10-15-1-6-20-10/h1,6,8H,2-5,7H2,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid has a molecular weight of 309.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid is sourced from PubChem (CID 80996624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).