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

C19H18BrN3O3 — CID 50874670

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C19H18BrN3O3/c20-15-7-4-6-14(12-15)19-22-18(26-23-19)13-21-17(24)10-5-11-25-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,21,24)
InChIKeyROCFUUWAGXLQDV-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.97
Rot. Bonds8

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

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide (PubChem CID 50874670) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
PubChem CID50874670
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C19H18BrN3O3/c20-15-7-4-6-14(12-15)19-22-18(26-23-19)13-21-17(24)10-5-11-25-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,21,24)
InChIKeyROCFUUWAGXLQDV-UHFFFAOYSA-N
XLogP3.97
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenoxypropanamide
CID 110293601
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 110293525
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenoxy)acetamide
CID 50875156
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenoxypropanamide
CID 110323125
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide
CID 56687229
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100670444
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
3-phenoxy-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]propanamide
CID 110293659
N-[2-(3-bromophenoxy)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55920238
3-amino-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 71668568
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 100630430
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide (CID 50874670) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide?
The InChIKey is ROCFUUWAGXLQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c20-15-7-4-6-14(12-15)19-22-18(26-23-19)13-21-17(24)10-5-11-25-16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2,(H,21,24).
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide has a molecular weight of 416.28 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide is sourced from PubChem (CID 50874670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).