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

C23H25N5O5 — CID 17083619

IUPAC3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H25N5O5/c1-23(2,3)17-8-6-16(7-9-17)20-26-22(33-27-20)21(30)25-13-12-24-19(29)14-15-4-10-18(11-5-15)28(31)32/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyVQRNBKRCQOOBTO-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.03
Rot. Bonds8

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

3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083619) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083619
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C23H25N5O5/c1-23(2,3)17-8-6-16(7-9-17)20-26-22(33-27-20)21(30)25-13-12-24-19(29)14-15-4-10-18(11-5-15)28(31)32/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyVQRNBKRCQOOBTO-UHFFFAOYSA-N
XLogP3.03
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083765
3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083666
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084378
N-[2-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083496
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084360
N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083627
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19959172
3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084303
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190
3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083619) is 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1ccc(-c2noc(C(=O)NCCNC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VQRNBKRCQOOBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-23(2,3)17-8-6-16(7-9-17)20-26-22(33-27-20)21(30)25-13-12-24-19(29)14-15-4-10-18(11-5-15)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-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).