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

C18H14ClN5O5 — CID 17083190

IUPACN-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2ccccc2)no1
InChIInChI=1S/C18H14ClN5O5/c19-14-7-6-12(24(27)28)10-13(14)16(25)20-8-9-21-17(26)18-22-15(23-29-18)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,25)(H,21,26)
InChIKeyAHJASSSQVVAYSS-UHFFFAOYSA-N
MW415.79 g/mol
LogP2.46
Rot. Bonds7

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

N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083190) has the molecular formula C18H14ClN5O5 and a molecular weight of 415.79 g/mol. Its IUPAC name is N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083190
Molecular FormulaC18H14ClN5O5
Molecular Weight415.79 g/mol
Exact Mass415.07
IUPAC NameN-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2ccccc2)no1
InChIInChI=1S/C18H14ClN5O5/c19-14-7-6-12(24(27)28)10-13(14)16(25)20-8-9-21-17(26)18-22-15(23-29-18)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,25)(H,21,26)
InChIKeyAHJASSSQVVAYSS-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

N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083164
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083976
2-chloro-4-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 8836733
3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083765
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083762
N-[2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084360
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083888
3-(4-fluorophenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083922
3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083570
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide (CID 17083190) is N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1nc(-c2ccccc2)no1.
What is the InChIKey of N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AHJASSSQVVAYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O5/c19-14-7-6-12(24(27)28)10-13(14)16(25)20-8-9-21-17(26)18-22-15(23-29-18)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,25)(H,21,26).
What are the key properties of N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-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 N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).