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

C18H14FN5O5 — CID 17084303

IUPAC3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccccc2F)no1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14FN5O5/c19-14-4-2-1-3-13(14)15-22-18(29-23-15)17(26)21-10-9-20-16(25)11-5-7-12(8-6-11)24(27)28/h1-8H,9-10H2,(H,20,25)(H,21,26)
InChIKeyBTTXXNPUDKVONE-UHFFFAOYSA-N
MW399.34 g/mol
LogP1.94
Rot. Bonds7

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

3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084303) has the molecular formula C18H14FN5O5 and a molecular weight of 399.34 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084303
Molecular FormulaC18H14FN5O5
Molecular Weight399.34 g/mol
Exact Mass399.10
IUPAC Name3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(-c2ccccc2F)no1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14FN5O5/c19-14-4-2-1-3-13(14)15-22-18(29-23-15)17(26)21-10-9-20-16(25)11-5-7-12(8-6-11)24(27)28/h1-8H,9-10H2,(H,20,25)(H,21,26)
InChIKeyBTTXXNPUDKVONE-UHFFFAOYSA-N
XLogP1.94
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 51.94
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-(2-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084261
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
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
3-(2-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084301
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084276
3-(4-tert-butylphenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083619
3-(2-fluorophenyl)-N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084296
3-(4-fluorophenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083922
N-[2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzamide
CID 110323402
3-(2-fluorophenyl)-N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084298
5-(2-chloro-5-nitrophenyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 30028780

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084303) is 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(-c2ccccc2F)no1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BTTXXNPUDKVONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O5/c19-14-4-2-1-3-13(14)15-22-18(29-23-15)17(26)21-10-9-20-16(25)11-5-7-12(8-6-11)24(27)28/h1-8H,9-10H2,(H,20,25)(H,21,26).
What are the key properties of 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 399.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).