3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C18H14ClN5O5 — CID 17083723

IUPAC3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2cccc(Cl)c2)no1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O5/c19-13-3-1-2-12(10-13)15-22-18(29-23-15)17(26)21-9-8-20-16(25)11-4-6-14(7-5-11)24(27)28/h1-7,10H,8-9H2,(H,20,25)(H,21,26)
InChIKeyVAFHSRPFQGSLKE-UHFFFAOYSA-N
MW415.79 g/mol
LogP2.46
Rot. Bonds7

About 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083723) has the molecular formula C18H14ClN5O5 and a molecular weight of 415.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083723
Molecular FormulaC18H14ClN5O5
Molecular Weight415.79 g/mol
Exact Mass415.07
IUPAC Name3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2cccc(Cl)c2)no1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O5/c19-13-3-1-2-12(10-13)15-22-18(29-23-15)17(26)21-9-8-20-16(25)11-4-6-14(7-5-11)24(27)28/h1-7,10H,8-9H2,(H,20,25)(H,21,26)
InChIKeyVAFHSRPFQGSLKE-UHFFFAOYSA-N
XLogP2.46
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.79
LogP ≤ 52.46
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'}

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Related Compounds

3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083765
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083762
3-(3-chlorophenyl)-N-[2-(thiophene-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083702
3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084303
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780
N-[2-[(3-chlorobenzoyl)amino]ethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083223
3-(3-chlorophenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083697
N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083706
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084360
N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083976
3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083619

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083723) is 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(-c2cccc(Cl)c2)no1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VAFHSRPFQGSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O5/c19-13-3-1-2-12(10-13)15-22-18(29-23-15)17(26)21-9-8-20-16(25)11-4-6-14(7-5-11)24(27)28/h1-7,10H,8-9H2,(H,20,25)(H,21,26).
What are the key properties of 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 415.79 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).