4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid

C22H26FN5O4S — CID 167941372

IUPAC4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid
SMILESCCC(C)(NC(=O)c1sc(COc2ccc(F)cc2)nc1C)c1cn(CCCC(=O)O)nn1
InChIInChI=1S/C22H26FN5O4S/c1-4-22(3,17-12-28(27-26-17)11-5-6-19(29)30)25-21(31)20-14(2)24-18(33-20)13-32-16-9-7-15(23)8-10-16/h7-10,12H,4-6,11,13H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyNBXUIBOQWCKAJM-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.68
Rot. Bonds11

About 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid

4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid (PubChem CID 167941372) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid
PubChem CID167941372
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid
SMILESCCC(C)(NC(=O)c1sc(COc2ccc(F)cc2)nc1C)c1cn(CCCC(=O)O)nn1
InChIInChI=1S/C22H26FN5O4S/c1-4-22(3,17-12-28(27-26-17)11-5-6-19(29)30)25-21(31)20-14(2)24-18(33-20)13-32-16-9-7-15(23)8-10-16/h7-10,12H,4-6,11,13H2,1-3H3,(H,25,31)(H,29,30)
InChIKeyNBXUIBOQWCKAJM-UHFFFAOYSA-N
XLogP3.68
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid 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-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid (CID 167941372) is 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid is CCC(C)(NC(=O)c1sc(COc2ccc(F)cc2)nc1C)c1cn(CCCC(=O)O)nn1.
What is the InChIKey of 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid?
The InChIKey is NBXUIBOQWCKAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-4-22(3,17-12-28(27-26-17)11-5-6-19(29)30)25-21(31)20-14(2)24-18(33-20)13-32-16-9-7-15(23)8-10-16/h7-10,12H,4-6,11,13H2,1-3H3,(H,25,31)(H,29,30).
What are the key properties of 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid?
4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid has a molecular weight of 475.55 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butan-2-yl]triazol-1-yl]butanoic acid is sourced from PubChem (CID 167941372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).