2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide

C22H23N3O6S — CID 42170727

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide
SMILESCCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)Cc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C22H23N3O6S/c1-3-32(27,28)25-17-7-5-4-6-16(17)22-24-18(14(2)31-22)12-23-21(26)11-15-8-9-19-20(10-15)30-13-29-19/h4-10,25H,3,11-13H2,1-2H3,(H,23,26)
InChIKeyJSAFNHSBGOLLSI-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.00
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide (PubChem CID 42170727) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide
PubChem CID42170727
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide
SMILESCCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)Cc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C22H23N3O6S/c1-3-32(27,28)25-17-7-5-4-6-16(17)22-24-18(14(2)31-22)12-23-21(26)11-15-8-9-19-20(10-15)30-13-29-19/h4-10,25H,3,11-13H2,1-2H3,(H,23,26)
InChIKeyJSAFNHSBGOLLSI-UHFFFAOYSA-N
XLogP3.00
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-2-thiophen-3-ylacetamide
CID 118756637
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]furan-2-carboxamide
CID 42212950
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 5308681
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
CID 42431882
N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]pyridine-3-carboxamide
CID 42407871
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860145
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
N-[[2-[2-(dimethylsulfamoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide
CID 26341266
N-[[2-[2-(benzylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42165488
(3R)-3-methyl-N-[[5-methyl-2-[2-[(2-phenylacetyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]pentanamide
CID 42407808
N-[[2-[2-(dimethylsulfamoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]thiophene-2-carboxamide
CID 26353453
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92504115

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide (CID 42170727) is 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide is CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)Cc2ccc3c(c2)OCO3)c(C)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide?
The InChIKey is JSAFNHSBGOLLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-3-32(27,28)25-17-7-5-4-6-16(17)22-24-18(14(2)31-22)12-23-21(26)11-15-8-9-19-20(10-15)30-13-29-19/h4-10,25H,3,11-13H2,1-2H3,(H,23,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide has a molecular weight of 457.51 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[2-[2-(ethylsulfonylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]methyl]acetamide is sourced from PubChem (CID 42170727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).