N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide

C22H22N2O6S — CID 5308681

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
SMILESCc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C22H22N2O6S/c1-14-5-3-4-6-17(14)22-24-18(15(2)30-22)11-31(26,27)12-21(25)23-10-16-7-8-19-20(9-16)29-13-28-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyXFFQAPIJINGKRB-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.92
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide (PubChem CID 5308681) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
PubChem CID5308681
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
SMILESCc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C22H22N2O6S/c1-14-5-3-4-6-17(14)22-24-18(15(2)30-22)11-31(26,27)12-21(25)23-10-16-7-8-19-20(9-16)29-13-28-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyXFFQAPIJINGKRB-UHFFFAOYSA-N
XLogP2.92
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860145
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-[(4-propoxyphenyl)methyl]acetamide
CID 20886447
2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide
CID 42170727
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(1-phenylbutan-2-yl)acetamide
CID 20860820
N-(2,5-dimethoxyphenyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 5308327
N-[(4-chlorophenyl)methyl]-2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20876760
4-(benzenesulfonyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)-1,3-oxazol-5-amine
CID 18825520
N-(4-bromo-2-fluorophenyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860796
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
CID 160704211
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141625
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 5309645

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide (CID 5308681) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide is Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccc3c(c2)OCO3)c(C)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
The InChIKey is XFFQAPIJINGKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-14-5-3-4-6-17(14)22-24-18(15(2)30-22)11-31(26,27)12-21(25)23-10-16-7-8-19-20(9-16)29-13-28-19/h3-9H,10-13H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide has a molecular weight of 442.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide is sourced from PubChem (CID 5308681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).