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

C19H15Cl2N5O6 — CID 17084360

IUPACN-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NCCNC(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C19H15Cl2N5O6/c20-14-6-5-13(9-15(14)21)31-10-16(27)22-7-8-23-18(28)19-24-17(25-32-19)11-1-3-12(4-2-11)26(29)30/h1-6,9H,7-8,10H2,(H,22,27)(H,23,28)
InChIKeyWOAGXILKMBYVOK-UHFFFAOYSA-N
MW480.26 g/mol
LogP2.88
Rot. Bonds9

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

N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084360) has the molecular formula C19H15Cl2N5O6 and a molecular weight of 480.26 g/mol. Its IUPAC name is N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084360
Molecular FormulaC19H15Cl2N5O6
Molecular Weight480.26 g/mol
Exact Mass479.04
IUPAC NameN-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NCCNC(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C19H15Cl2N5O6/c20-14-6-5-13(9-15(14)21)31-10-16(27)22-7-8-23-18(28)19-24-17(25-32-19)11-1-3-12(4-2-11)26(29)30/h1-6,9H,7-8,10H2,(H,22,27)(H,23,28)
InChIKeyWOAGXILKMBYVOK-UHFFFAOYSA-N
XLogP2.88
TPSA149.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 52.88
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'}

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Related Compounds

N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084378
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190
N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083198
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780
N-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083186
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083919
3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083619
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085184
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083196
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17084360) is N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NCCNC(=O)c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WOAGXILKMBYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O6/c20-14-6-5-13(9-15(14)21)31-10-16(27)22-7-8-23-18(28)19-24-17(25-32-19)11-1-3-12(4-2-11)26(29)30/h1-6,9H,7-8,10H2,(H,22,27)(H,23,28).
What are the key properties of N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 480.26 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).