2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide

C22H19N3O5S — CID 59560206

IUPAC2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccc(C)cn3)cc3nc(C)oc23)cc1
InChIInChI=1S/C22H19N3O5S/c1-13-4-9-20(23-12-13)25-22(26)15-10-18-21(28-14(2)24-18)19(11-15)29-16-5-7-17(8-6-16)31-30-27-3/h4-12H,1-3H3,(H,23,25,26)
InChIKeyKGZKLDLGQBKKBL-UHFFFAOYSA-N
MW437.48 g/mol
LogP5.47
Rot. Bonds7

About 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide

2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 59560206) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide
PubChem CID59560206
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccc(C)cn3)cc3nc(C)oc23)cc1
InChIInChI=1S/C22H19N3O5S/c1-13-4-9-20(23-12-13)25-22(26)15-10-18-21(28-14(2)24-18)19(11-15)29-16-5-7-17(8-6-16)31-30-27-3/h4-12H,1-3H3,(H,23,25,26)
InChIKeyKGZKLDLGQBKKBL-UHFFFAOYSA-N
XLogP5.47
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(2-methoxyethyl)-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)isoindole-5-carboxamide
CID 90721975
2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide
CID 59559845
2-methyl-4-(4-methylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 157263368
4-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzofuran-6-carboxamide
CID 59560300
7-(4-methylperoxysulfanylphenoxy)-N-(1-methylpyrazol-3-yl)-1-benzothiophene-5-carboxamide
CID 59560410
3-chloro-4,5-dimethoxy-N-(5-methyl-2-pyridinyl)benzamide
CID 17395012
2-methyl-7-(4-methylphenoxy)-N-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindole-5-carboxamide
CID 58146158
N-(5-fluoro-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 162197358
3,4-dimethoxy-N-(5-methyl-2-pyridinyl)benzamide;hydrochloride
CID 163326261
3-amino-5-methoxy-N-(5-methyl-2-pyridinyl)benzamide
CID 81090786
2-ethyl-N-(5-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 59559979
N-(5-ethyl-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide
CID 58146262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide (CID 59560206) is 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide is COOSc1ccc(Oc2cc(C(=O)Nc3ccc(C)cn3)cc3nc(C)oc23)cc1.
What is the InChIKey of 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is KGZKLDLGQBKKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-13-4-9-20(23-12-13)25-22(26)15-10-18-21(28-14(2)24-18)19(11-15)29-16-5-7-17(8-6-16)31-30-27-3/h4-12H,1-3H3,(H,23,25,26).
What are the key properties of 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide?
2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 437.48 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 59560206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).