2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide

C27H24N4O5S — CID 59559845

IUPAC2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccc(C)cn3)cc3oc(Cn4ccnc4C)cc23)cc1
InChIInChI=1S/C27H24N4O5S/c1-17-4-9-26(29-15-17)30-27(32)19-12-24(34-20-5-7-22(8-6-20)37-36-33-3)23-14-21(35-25(23)13-19)16-31-11-10-28-18(31)2/h4-15H,16H2,1-3H3,(H,29,30,32)
InChIKeyOMVZCMWWENCYEL-UHFFFAOYSA-N
MW516.58 g/mol
LogP6.32
Rot. Bonds9

About 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide

2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide (PubChem CID 59559845) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide
PubChem CID59559845
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide
SMILESCOOSc1ccc(Oc2cc(C(=O)Nc3ccc(C)cn3)cc3oc(Cn4ccnc4C)cc23)cc1
InChIInChI=1S/C27H24N4O5S/c1-17-4-9-26(29-15-17)30-27(32)19-12-24(34-20-5-7-22(8-6-20)37-36-33-3)23-14-21(35-25(23)13-19)16-31-11-10-28-18(31)2/h4-15H,16H2,1-3H3,(H,29,30,32)
InChIKeyOMVZCMWWENCYEL-UHFFFAOYSA-N
XLogP6.32
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ethyl-N-(5-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 59559979
2-methyl-7-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1,3-benzoxazole-5-carboxamide
CID 59560206
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
N-(5-ethyl-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide
CID 58146262
N-(5-fluoro-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 162197358
2-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 158889038
2-methyl-7-(4-methylphenoxy)-N-(5-methyl-2-pyridinyl)-3-oxo-1H-isoindole-5-carboxamide
CID 58146158
2-(methoxymethyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 66755992
2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide
CID 158269151
4-[4-(azetidin-1-ylsulfonyl)phenoxy]-N-(5-chloro-2-pyridinyl)-2-methyl-1-benzofuran-6-carboxamide
CID 59560085

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide?
The IUPAC name of 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide (CID 59559845) is 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide.
What is the SMILES notation for 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide?
The canonical SMILES for 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide is COOSc1ccc(Oc2cc(C(=O)Nc3ccc(C)cn3)cc3oc(Cn4ccnc4C)cc23)cc1.
What is the InChIKey of 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide?
The InChIKey is OMVZCMWWENCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-17-4-9-26(29-15-17)30-27(32)19-12-24(34-20-5-7-22(8-6-20)37-36-33-3)23-14-21(35-25(23)13-19)16-31-11-10-28-18(31)2/h4-15H,16H2,1-3H3,(H,29,30,32).
What are the key properties of 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide?
2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylimidazol-1-yl)methyl]-4-(4-methylperoxysulfanylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide is sourced from PubChem (CID 59559845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).