2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide

C18H15N3O6S — CID 43977823

IUPAC2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC(=O)Cc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H15N3O6S/c1-28(23,24)13-5-3-12(4-6-13)17-20-21-18(27-17)19-16(22)9-11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,19,21,22)
InChIKeySAOHTJRMEJOJIK-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.05
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide (PubChem CID 43977823) has the molecular formula C18H15N3O6S and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
PubChem CID43977823
Molecular FormulaC18H15N3O6S
Molecular Weight401.40 g/mol
Exact Mass401.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC(=O)Cc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H15N3O6S/c1-28(23,24)13-5-3-12(4-6-13)17-20-21-18(27-17)19-16(22)9-11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,19,21,22)
InChIKeySAOHTJRMEJOJIK-UHFFFAOYSA-N
XLogP2.05
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 41179013
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 43975741
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 18076854
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(4-ethylphenyl)acetamide
CID 43977681
2-(benzenesulfonyl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 41028297
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-phenylacetamide
CID 5044057
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 43977636
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
CID 16823783
2-(4-chlorophenyl)-N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43978157
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973406
2-(4-fluorophenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977726

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide (CID 43977823) is 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide is CS(=O)(=O)c1ccc(-c2nnc(NC(=O)Cc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
The InChIKey is SAOHTJRMEJOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S/c1-28(23,24)13-5-3-12(4-6-13)17-20-21-18(27-17)19-16(22)9-11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H,19,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide has a molecular weight of 401.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide is sourced from PubChem (CID 43977823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).