2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C22H18ClN3O5S — CID 23132823

IUPAC2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1noc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C22H18ClN3O5S/c1-22(2,21(28)29)25-19(27)14-10-15(23)12-6-3-4-7-13(12)18(14)30-11-17-24-20(31-26-17)16-8-5-9-32-16/h3-10H,11H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyATXAUNCOHAZVGM-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.78
Rot. Bonds7

About 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 23132823) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID23132823
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1noc(-c2cccs2)n1)C(=O)O
InChIInChI=1S/C22H18ClN3O5S/c1-22(2,21(28)29)25-19(27)14-10-15(23)12-6-3-4-7-13(12)18(14)30-11-17-24-20(31-26-17)16-8-5-9-32-16/h3-10H,11H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyATXAUNCOHAZVGM-UHFFFAOYSA-N
XLogP4.78
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 23132823) is 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCc1noc(-c2cccs2)n1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is ATXAUNCOHAZVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c1-22(2,21(28)29)25-19(27)14-10-15(23)12-6-3-4-7-13(12)18(14)30-11-17-24-20(31-26-17)16-8-5-9-32-16/h3-10H,11H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 471.92 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 23132823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).