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

C19H17BrN4O4 — CID 17083178

IUPACN-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(Br)cc1)NCCNC(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C19H17BrN4O4/c20-14-6-8-15(9-7-14)27-12-16(25)21-10-11-22-18(26)19-23-17(24-28-19)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyZPMJFEPVNXIPSP-UHFFFAOYSA-N
MW445.27 g/mol
LogP2.42
Rot. Bonds8

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

N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083178) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083178
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC NameN-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(Br)cc1)NCCNC(=O)c1nc(-c2ccccc2)no1
InChIInChI=1S/C19H17BrN4O4/c20-14-6-8-15(9-7-14)27-12-16(25)21-10-11-22-18(26)19-23-17(24-28-19)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyZPMJFEPVNXIPSP-UHFFFAOYSA-N
XLogP2.42
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 52.42
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-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083627
N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083198
3-(4-methylphenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083485
N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083184
3-(3-chlorophenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083697
N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083186
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083196
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083919
N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083496
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084378
4-bromo-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 38611489

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide (CID 17083178) is N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide is O=C(COc1ccc(Br)cc1)NCCNC(=O)c1nc(-c2ccccc2)no1.
What is the InChIKey of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is ZPMJFEPVNXIPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c20-14-6-8-15(9-7-14)27-12-16(25)21-10-11-22-18(26)19-23-17(24-28-19)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)(H,22,26).
What are the key properties of N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 445.27 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).