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

C20H18ClN5O7 — CID 17083976

IUPACN-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1OC
InChIInChI=1S/C20H18ClN5O7/c1-31-15-6-3-11(9-16(15)32-2)17-24-20(33-25-17)19(28)23-8-7-22-18(27)13-5-4-12(26(29)30)10-14(13)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyAQGYBCWQOXJIML-UHFFFAOYSA-N
MW475.85 g/mol
LogP2.48
Rot. Bonds9

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

N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083976) has the molecular formula C20H18ClN5O7 and a molecular weight of 475.85 g/mol. Its IUPAC name is N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083976
Molecular FormulaC20H18ClN5O7
Molecular Weight475.85 g/mol
Exact Mass475.09
IUPAC NameN-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1OC
InChIInChI=1S/C20H18ClN5O7/c1-31-15-6-3-11(9-16(15)32-2)17-24-20(33-25-17)19(28)23-8-7-22-18(27)13-5-4-12(26(29)30)10-14(13)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyAQGYBCWQOXJIML-UHFFFAOYSA-N
XLogP2.48
TPSA158.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.85
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-chloro-2-methoxyphenyl)-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083570
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083762
3-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083991
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083473
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083976) is N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1OC.
What is the InChIKey of N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AQGYBCWQOXJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O7/c1-31-15-6-3-11(9-16(15)32-2)17-24-20(33-25-17)19(28)23-8-7-22-18(27)13-5-4-12(26(29)30)10-14(13)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 475.85 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).