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

C21H22N4O6 — CID 16765831

IUPACN-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H22N4O6/c1-28-15-7-4-13(5-8-15)18-24-21(31-25-18)20(27)23-11-10-22-19(26)14-6-9-16(29-2)17(12-14)30-3/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyKRUVINJOLBSWRB-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.92
Rot. Bonds9

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

N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 16765831) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID16765831
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC NameN-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H22N4O6/c1-28-15-7-4-13(5-8-15)18-24-21(31-25-18)20(27)23-11-10-22-19(26)14-6-9-16(29-2)17(12-14)30-3/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyKRUVINJOLBSWRB-UHFFFAOYSA-N
XLogP1.92
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
3-(4-methylphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083479
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765617
N-[2-(furan-2-carbonylamino)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084222
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084206
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 42535852
3-(1,3-benzodioxol-5-yl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083346
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 43819048
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 42569020

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 16765831) is N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KRUVINJOLBSWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-28-15-7-4-13(5-8-15)18-24-21(31-25-18)20(27)23-11-10-22-19(26)14-6-9-16(29-2)17(12-14)30-3/h4-9,12H,10-11H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 16765831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).