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

C19H15N3O6S — CID 71962003

IUPAC3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccccc1-c1nnc(NC(=O)C=Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C19H15N3O6S/c1-29(24,25)16-5-3-2-4-13(16)18-21-22-19(28-18)20-17(23)9-7-12-6-8-14-15(10-12)27-11-26-14/h2-10H,11H2,1H3,(H,20,22,23)
InChIKeyKJPDBTITFWQTAC-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.52
Rot. Bonds5

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

3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 71962003) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID71962003
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESCS(=O)(=O)c1ccccc1-c1nnc(NC(=O)C=Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C19H15N3O6S/c1-29(24,25)16-5-3-2-4-13(16)18-21-22-19(28-18)20-17(23)9-7-12-6-8-14-15(10-12)27-11-26-14/h2-10H,11H2,1H3,(H,20,22,23)
InChIKeyKJPDBTITFWQTAC-UHFFFAOYSA-N
XLogP2.52
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74910231
3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 74908832
3-(1,3-benzodioxol-5-yl)-N-[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71961454
3-(1,3-benzodioxol-5-yl)-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962171
2,5-dimethyl-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]furan-3-carboxamide
CID 43978186
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 4282009
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 71962543
(E)-N-[5-(4-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 7578317
2-methyl-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578185
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
3-fluoro-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7578150

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 71962003) is 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)C=Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is KJPDBTITFWQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c1-29(24,25)16-5-3-2-4-13(16)18-21-22-19(28-18)20-17(23)9-7-12-6-8-14-15(10-12)27-11-26-14/h2-10H,11H2,1H3,(H,20,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 413.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 71962003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).