3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid

C12H12FN3O2S — CID 82309753

IUPAC3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1F)c1nncs1
InChIInChI=1S/C12H12FN3O2S/c13-10-4-2-1-3-9(10)7-16(6-5-11(17)18)12-15-14-8-19-12/h1-4,8H,5-7H2,(H,17,18)
InChIKeyLAALSNXORAFHCY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.16
Rot. Bonds6

About 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid

3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 82309753) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID82309753
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1F)c1nncs1
InChIInChI=1S/C12H12FN3O2S/c13-10-4-2-1-3-9(10)7-16(6-5-11(17)18)12-15-14-8-19-12/h1-4,8H,5-7H2,(H,17,18)
InChIKeyLAALSNXORAFHCY-UHFFFAOYSA-N
XLogP2.16
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-fluorophenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309755
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[2-methylprop-2-enyl(1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82310310
3-[(2-fluorophenyl)methyl-(5-methyl-1,2-oxazol-3-yl)amino]propanoic acid
CID 82317464
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
2-(2-fluorophenyl)-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29369711
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 95507529
3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[cyclopropylmethyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 126835331
3-(2-fluorophenyl)propanoic acid
CID 2063866

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 82309753) is 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid is O=C(O)CCN(Cc1ccccc1F)c1nncs1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is LAALSNXORAFHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c13-10-4-2-1-3-9(10)7-16(6-5-11(17)18)12-15-14-8-19-12/h1-4,8H,5-7H2,(H,17,18).
What are the key properties of 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid?
3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-(1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82309753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).