2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid

C22H24N2O4S — CID 110219909

IUPAC2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCCCCC2c2cc(-c3cccs3)on2)cc1
InChIInChI=1S/C22H24N2O4S/c25-22(26)15-27-17-9-7-16(8-10-17)14-24-11-3-1-2-5-19(24)18-13-20(28-23-18)21-6-4-12-29-21/h4,6-10,12-13,19H,1-3,5,11,14-15H2,(H,25,26)
InChIKeyZPLHOQOGGBTPDW-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.98
Rot. Bonds7

About 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid

2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid (PubChem CID 110219909) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
PubChem CID110219909
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CCCCCC2c2cc(-c3cccs3)on2)cc1
InChIInChI=1S/C22H24N2O4S/c25-22(26)15-27-17-9-7-16(8-10-17)14-24-11-3-1-2-5-19(24)18-13-20(28-23-18)21-6-4-12-29-21/h4,6-10,12-13,19H,1-3,5,11,14-15H2,(H,25,26)
InChIKeyZPLHOQOGGBTPDW-UHFFFAOYSA-N
XLogP4.98
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 110219903
2-(3,4-dimethoxyphenyl)-1-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]ethanone
CID 110219831
pyridin-2-yl-[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methanone
CID 110219878
3-[(2R)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 92589648
3-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-5-thiophen-2-yl-1,2-oxazole
CID 46954263
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64564317
5-methyl-3-[1-[(4-propan-2-yloxyphenyl)methyl]azepan-2-yl]-1,2-oxazole
CID 110220454
2-[4-chloro-2-[[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 77096165
2-[4-[[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 110104492
2-[4-[[(2R)-2-[6-(ethylamino)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 124954262
(2R)-1-[(4-propoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878166
methyl 4-[[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl]benzoate
CID 50809341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid (CID 110219909) is 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CCCCCC2c2cc(-c3cccs3)on2)cc1.
What is the InChIKey of 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is ZPLHOQOGGBTPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-22(26)15-27-17-9-7-16(8-10-17)14-24-11-3-1-2-5-19(24)18-13-20(28-23-18)21-6-4-12-29-21/h4,6-10,12-13,19H,1-3,5,11,14-15H2,(H,25,26).
What are the key properties of 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 412.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-thiophen-2-yl-1,2-oxazol-3-yl)azepan-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 110219909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).