N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide

C24H24N2O4S — CID 123490715

IUPACN-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide
SMILESCOOSc1ccc(-c2cccc3c2OC(CNC(=O)CCc2ccccn2)C3)cc1
InChIInChI=1S/C24H24N2O4S/c1-28-30-31-21-11-8-17(9-12-21)22-7-4-5-18-15-20(29-24(18)22)16-26-23(27)13-10-19-6-2-3-14-25-19/h2-9,11-12,14,20H,10,13,15-16H2,1H3,(H,26,27)
InChIKeyRALHZJDUSOKTQG-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.39
Rot. Bonds9

About N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide

N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide (PubChem CID 123490715) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound NameN-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide
PubChem CID123490715
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC NameN-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide
SMILESCOOSc1ccc(-c2cccc3c2OC(CNC(=O)CCc2ccccn2)C3)cc1
InChIInChI=1S/C24H24N2O4S/c1-28-30-31-21-11-8-17(9-12-21)22-7-4-5-18-15-20(29-24(18)22)16-26-23(27)13-10-19-6-2-3-14-25-19/h2-9,11-12,14,20H,10,13,15-16H2,1H3,(H,26,27)
InChIKeyRALHZJDUSOKTQG-UHFFFAOYSA-N
XLogP4.39
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide with MolForge

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Related Compounds

3-phenyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42212363
3-(4-methyl-1,3-thiazol-5-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42398905
3-(4-methoxyphenyl)-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45177695
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136
3-(3-methylpyrazol-1-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42165932
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 125169083
3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42248339
[7-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methylcarbamic acid
CID 69108404
N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 45242280
4-[2-[[3-(furan-2-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzamide
CID 45195210
N-[[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 45242894
N-[[(2S)-7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 26345598

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide?
The IUPAC name of N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide (CID 123490715) is N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide?
The canonical SMILES for N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide is COOSc1ccc(-c2cccc3c2OC(CNC(=O)CCc2ccccn2)C3)cc1.
What is the InChIKey of N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide?
The InChIKey is RALHZJDUSOKTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-28-30-31-21-11-8-17(9-12-21)22-7-4-5-18-15-20(29-24(18)22)16-26-23(27)13-10-19-6-2-3-14-25-19/h2-9,11-12,14,20H,10,13,15-16H2,1H3,(H,26,27).
What are the key properties of N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide?
N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide has a molecular weight of 436.53 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(4-methylperoxysulfanylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 123490715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).