N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide

C23H17ClN4O5 — CID 46352364

IUPACN-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H17ClN4O5/c1-14(29)27-23(33-22(26-27)15-8-10-20(11-9-15)28(31)32)17-5-3-7-19(13-17)25-21(30)16-4-2-6-18(24)12-16/h2-13,23H,1H3,(H,25,30)
InChIKeyUBTTZVGDGYDJDL-UHFFFAOYSA-N
MW464.87 g/mol
LogP4.74
Rot. Bonds5

About N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide

N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide (PubChem CID 46352364) has the molecular formula C23H17ClN4O5 and a molecular weight of 464.87 g/mol. Its IUPAC name is N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
PubChem CID46352364
Molecular FormulaC23H17ClN4O5
Molecular Weight464.87 g/mol
Exact Mass464.09
IUPAC NameN-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H17ClN4O5/c1-14(29)27-23(33-22(26-27)15-8-10-20(11-9-15)28(31)32)17-5-3-7-19(13-17)25-21(30)16-4-2-6-18(24)12-16/h2-13,23H,1H3,(H,25,30)
InChIKeyUBTTZVGDGYDJDL-UHFFFAOYSA-N
XLogP4.74
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 53020454
N-[4-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide
CID 95053169
1-[(2S)-2-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 127027461
N-[4-[(2S)-3-acetyl-2-pyridin-2-yl-2H-1,3,4-oxadiazol-5-yl]phenyl]-3-chlorobenzamide
CID 95053024
N-[4-(3-acetyl-2-pyridin-2-yl-2H-1,3,4-oxadiazol-5-yl)phenyl]-3-chlorobenzamide
CID 53019682
N-[3-[(2R)-3-acetyl-5-[4-(dimethylamino)phenyl]-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-bromobenzamide
CID 95053171
N-[2-[(2R)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl]-4-chlorobenzamide
CID 92707047
1-[5-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352179
1-[(2R)-5-(3-chlorophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063838
1-[(2S)-2-(2,4-dichlorophenyl)-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 1203227
3-[(3-chlorobenzoyl)amino]-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 86809585
1-[(2S)-5-(2-chlorophenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707044

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide (CID 46352364) is N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide is CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)OC1c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide?
The InChIKey is UBTTZVGDGYDJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O5/c1-14(29)27-23(33-22(26-27)15-8-10-20(11-9-15)28(31)32)17-5-3-7-19(13-17)25-21(30)16-4-2-6-18(24)12-16/h2-13,23H,1H3,(H,25,30).
What are the key properties of N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide?
N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide has a molecular weight of 464.87 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-acetyl-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]-3-chlorobenzamide is sourced from PubChem (CID 46352364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).