2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid

C12H12FN3O2S — CID 4204133

IUPAC2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C12H12FN3O2S/c1-16(7-11(17)18)12-14-10(15-19-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyQFYYDMVXDIHVOP-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.79
Rot. Bonds5

About 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid

2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid (PubChem CID 4204133) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
PubChem CID4204133
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C12H12FN3O2S/c1-16(7-11(17)18)12-14-10(15-19-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyQFYYDMVXDIHVOP-UHFFFAOYSA-N
XLogP1.79
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-(4-phenylbutan-2-yl)acetamide
CID 3568628
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7355977
N'-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N'-methylethane-1,2-diamine
CID 66878742
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 3292204
N-benzyl-2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]acetamide
CID 3380941
2-[methyl-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-methylpropyl)acetamide
CID 5240761
1-(4-acetylpiperazin-1-yl)-2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethanone
CID 3405021
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]-N-methylthiophene-2-sulfonamide
CID 66878455
3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 7144674
2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid
CID 167899340
N-[2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethyl]thiophene-2-sulfonamide
CID 66879324
2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-cyclopropylacetamide
CID 3511980

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid (CID 4204133) is 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid is CN(CC(=O)O)c1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid?
The InChIKey is QFYYDMVXDIHVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-16(7-11(17)18)12-14-10(15-19-12)6-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid?
2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]acetic acid is sourced from PubChem (CID 4204133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).