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

C20H19N5O6 — CID 17084378

IUPACN-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(OCC(=O)NCCNC(=O)c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C20H19N5O6/c1-13-2-8-16(9-3-13)30-12-17(26)21-10-11-22-19(27)20-23-18(24-31-20)14-4-6-15(7-5-14)25(28)29/h2-9H,10-12H2,1H3,(H,21,26)(H,22,27)
InChIKeyKSRJREAPCDZUPS-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.88
Rot. Bonds9

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

N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084378) has the molecular formula C20H19N5O6 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084378
Molecular FormulaC20H19N5O6
Molecular Weight425.40 g/mol
Exact Mass425.13
IUPAC NameN-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(OCC(=O)NCCNC(=O)c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
InChIInChI=1S/C20H19N5O6/c1-13-2-8-16(9-3-13)30-12-17(26)21-10-11-22-19(27)20-23-18(24-31-20)14-4-6-15(7-5-14)25(28)29/h2-9H,10-12H2,1H3,(H,21,26)(H,22,27)
InChIKeyKSRJREAPCDZUPS-UHFFFAOYSA-N
XLogP1.88
TPSA149.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.88
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'}

Analyze N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-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

N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084360
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486
3-(4-methylphenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083485
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
N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083178
3-(4-tert-butylphenyl)-N-[2-[[2-(2-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083666
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085249
N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083198
3-cyclopropyl-N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084115
2-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-N-propylacetamide
CID 25238298

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17084378) is N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(OCC(=O)NCCNC(=O)c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1.
What is the InChIKey of N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KSRJREAPCDZUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6/c1-13-2-8-16(9-3-13)30-12-17(26)21-10-11-22-19(27)20-23-18(24-31-20)14-4-6-15(7-5-14)25(28)29/h2-9H,10-12H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).