3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C23H25N5O6 — CID 17083666

IUPAC3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)COc3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C23H25N5O6/c1-23(2,3)16-10-8-15(9-11-16)20-26-22(34-27-20)21(30)25-13-12-24-19(29)14-33-18-7-5-4-6-17(18)28(31)32/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyJERVEXWLMXUPPY-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.87
Rot. Bonds9

About 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083666) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083666
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)COc3ccccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C23H25N5O6/c1-23(2,3)16-10-8-15(9-11-16)20-26-22(34-27-20)21(30)25-13-12-24-19(29)14-33-18-7-5-4-6-17(18)28(31)32/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyJERVEXWLMXUPPY-UHFFFAOYSA-N
XLogP2.87
TPSA149.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083496
3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083619
N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083627
3-cyclohexyl-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083459
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084378
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083918
3-(4-fluorophenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083922
3-(4-methylphenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083485
3-(2-methyl-3-nitrophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084446
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084360
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 30331766
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083666) is 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)COc3ccccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is JERVEXWLMXUPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-23(2,3)16-10-8-15(9-11-16)20-26-22(34-27-20)21(30)25-13-12-24-19(29)14-33-18-7-5-4-6-17(18)28(31)32/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).