4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

C23H23FN2O3S — CID 75447113

IUPAC4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)Cc1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H23FN2O3S/c24-19-10-8-17(9-11-19)13-21-25-20(16-30-21)14-22(27)26(12-4-7-23(28)29)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,28,29)
InChIKeyAKNYKLHMYHMTGB-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.31
Rot. Bonds10

About 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 75447113) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
PubChem CID75447113
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)Cc1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H23FN2O3S/c24-19-10-8-17(9-11-19)13-21-25-20(16-30-21)14-22(27)26(12-4-7-23(28)29)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,28,29)
InChIKeyAKNYKLHMYHMTGB-UHFFFAOYSA-N
XLogP4.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (CID 75447113) is 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)C(=O)Cc1csc(Cc2ccc(F)cc2)n1.
What is the InChIKey of 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is AKNYKLHMYHMTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c24-19-10-8-17(9-11-19)13-21-25-20(16-30-21)14-22(27)26(12-4-7-23(28)29)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,28,29).
What are the key properties of 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 426.51 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 75447113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).