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

C18H12BrN3O4 — CID 74908832

IUPAC3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C18H12BrN3O4/c19-13-3-1-2-12(9-13)17-21-22-18(26-17)20-16(23)7-5-11-4-6-14-15(8-11)25-10-24-14/h1-9H,10H2,(H,20,22,23)
InChIKeyJNTRAROAFYNNNX-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.88
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (PubChem CID 74908832) has the molecular formula C18H12BrN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
PubChem CID74908832
Molecular FormulaC18H12BrN3O4
Molecular Weight414.22 g/mol
Exact Mass413.00
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C18H12BrN3O4/c19-13-3-1-2-12(9-13)17-21-22-18(26-17)20-16(23)7-5-11-4-6-14-15(8-11)25-10-24-14/h1-9H,10H2,(H,20,22,23)
InChIKeyJNTRAROAFYNNNX-UHFFFAOYSA-N
XLogP3.88
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962171
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-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71961454
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 4282009
3-(1,3-benzodioxol-5-yl)-N-[5-(2-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962003
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29428737
3-(3-nitrophenyl)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)prop-2-enamide
CID 4569571
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 71962001
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 43976122
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide (CID 74908832) is 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1nnc(-c2cccc(Br)c2)o1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
The InChIKey is JNTRAROAFYNNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O4/c19-13-3-1-2-12(9-13)17-21-22-18(26-17)20-16(23)7-5-11-4-6-14-15(8-11)25-10-24-14/h1-9H,10H2,(H,20,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide has a molecular weight of 414.22 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 74908832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).