[4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate

C20H19FN6O2S — CID 59338896

IUPAC[4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate
SMILESC[C@@H](c1ccc(OC(=O)[C@@H](C)N)cc1)c1nnc2sc(Nc3cccc(F)c3)nn12
InChIInChI=1S/C20H19FN6O2S/c1-11(13-6-8-16(9-7-13)29-18(28)12(2)22)17-24-25-20-27(17)26-19(30-20)23-15-5-3-4-14(21)10-15/h3-12H,22H2,1-2H3,(H,23,26)/t11-,12+/m0/s1
InChIKeyHCOMYPUKRLIYRI-NWDGAFQWSA-N
MW426.48 g/mol
LogP3.47
Rot. Bonds6

About [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate

[4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate (PubChem CID 59338896) has the molecular formula C20H19FN6O2S and a molecular weight of 426.48 g/mol. Its IUPAC name is [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate.

Molecular Properties

Compound Name[4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate
PubChem CID59338896
Molecular FormulaC20H19FN6O2S
Molecular Weight426.48 g/mol
Exact Mass426.13
IUPAC Name[4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate
SMILESC[C@@H](c1ccc(OC(=O)[C@@H](C)N)cc1)c1nnc2sc(Nc3cccc(F)c3)nn12
InChIInChI=1S/C20H19FN6O2S/c1-11(13-6-8-16(9-7-13)29-18(28)12(2)22)17-24-25-20-27(17)26-19(30-20)23-15-5-3-4-14(21)10-15/h3-12H,22H2,1-2H3,(H,23,26)/t11-,12+/m0/s1
InChIKeyHCOMYPUKRLIYRI-NWDGAFQWSA-N
XLogP3.47
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate?
The IUPAC name of [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate (CID 59338896) is [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate.
What is the SMILES notation for [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate?
The canonical SMILES for [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate is C[C@@H](c1ccc(OC(=O)[C@@H](C)N)cc1)c1nnc2sc(Nc3cccc(F)c3)nn12.
What is the InChIKey of [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate?
The InChIKey is HCOMYPUKRLIYRI-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H19FN6O2S/c1-11(13-6-8-16(9-7-13)29-18(28)12(2)22)17-24-25-20-27(17)26-19(30-20)23-15-5-3-4-14(21)10-15/h3-12H,22H2,1-2H3,(H,23,26)/t11-,12+/m0/s1.
What are the key properties of [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate?
[4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate has a molecular weight of 426.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-[6-(3-fluoroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]ethyl]phenyl] (2R)-2-aminopropanoate is sourced from PubChem (CID 59338896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).