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

C19H16ClN5O6 — CID 17083762

IUPACN-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C19H16ClN5O6/c1-30-15-6-5-12(20)10-14(15)17(26)21-7-8-22-18(27)19-23-16(24-31-19)11-3-2-4-13(9-11)25(28)29/h2-6,9-10H,7-8H2,1H3,(H,21,26)(H,22,27)
InChIKeyUDVSBYPUOOWITJ-UHFFFAOYSA-N
MW445.82 g/mol
LogP2.47
Rot. Bonds8

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

N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083762) has the molecular formula C19H16ClN5O6 and a molecular weight of 445.82 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083762
Molecular FormulaC19H16ClN5O6
Molecular Weight445.82 g/mol
Exact Mass445.08
IUPAC NameN-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C19H16ClN5O6/c1-30-15-6-5-12(20)10-14(15)17(26)21-7-8-22-18(27)19-23-16(24-31-19)11-3-2-4-13(9-11)25(28)29/h2-6,9-10H,7-8H2,1H3,(H,21,26)(H,22,27)
InChIKeyUDVSBYPUOOWITJ-UHFFFAOYSA-N
XLogP2.47
TPSA149.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083780
3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083570
N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083976
3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083580
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084276
3-(3-chlorophenyl)-N-[2-[(4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083723
3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083347
5-(5-chloro-2-methoxyphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 936656
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-[(2-chlorobenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083533
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083762) is N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(Cl)cc1C(=O)NCCNC(=O)c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UDVSBYPUOOWITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O6/c1-30-15-6-5-12(20)10-14(15)17(26)21-7-8-22-18(27)19-23-16(24-31-19)11-3-2-4-13(9-11)25(28)29/h2-6,9-10H,7-8H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 445.82 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).