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

C18H14BrN3O2 — CID 166404677

IUPACN-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C18H14BrN3O2/c1-2-16(23)20-11-12-3-5-14(6-4-12)18-21-17(22-24-18)13-7-9-15(19)10-8-13/h2-10H,1,11H2,(H,20,23)
InChIKeyAZWUUABZTDZACO-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.97
Rot. Bonds5

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

N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide (PubChem CID 166404677) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide
PubChem CID166404677
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC NameN-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C18H14BrN3O2/c1-2-16(23)20-11-12-3-5-14(6-4-12)18-21-17(22-24-18)13-7-9-15(19)10-8-13/h2-10H,1,11H2,(H,20,23)
InChIKeyAZWUUABZTDZACO-UHFFFAOYSA-N
XLogP3.97
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide (CID 166404677) is N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1.
What is the InChIKey of N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is AZWUUABZTDZACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-2-16(23)20-11-12-3-5-14(6-4-12)18-21-17(22-24-18)13-7-9-15(19)10-8-13/h2-10H,1,11H2,(H,20,23).
What are the key properties of N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide?
N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 384.23 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166404677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).