N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide

C20H19BrN4O4 — CID 17083214

IUPACN-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H19BrN4O4/c1-13(28-16-9-5-8-15(21)12-16)18(26)22-10-11-23-19(27)20-24-17(25-29-20)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyJYLVNLZMGBKHHN-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.81
Rot. Bonds8

About N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide

N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083214) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083214
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC NameN-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H19BrN4O4/c1-13(28-16-9-5-8-15(21)12-16)18(26)22-10-11-23-19(27)20-24-17(25-29-20)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,27)
InChIKeyJYLVNLZMGBKHHN-UHFFFAOYSA-N
XLogP2.81
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083178
(2S)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267531
(2R)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3,4-dimethylphenoxy)propanamide
CID 97267532
N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083184
N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084863
N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083186
3-(4-methylphenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083485
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 7393230
N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083198
3-(3-chlorophenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083697
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083936
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 2992810

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide (CID 17083214) is N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide is CC(Oc1cccc(Br)c1)C(=O)NCCNC(=O)c1nc(-c2ccccc2)no1.
What is the InChIKey of N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is JYLVNLZMGBKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-13(28-16-9-5-8-15(21)12-16)18(26)22-10-11-23-19(27)20-24-17(25-29-20)14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-bromophenoxy)propanoylamino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).