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

C20H19FN4O5 — CID 17083893

IUPACN-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccc(F)cc3)no2)cc1OC
InChIInChI=1S/C20H19FN4O5/c1-28-15-8-5-13(11-16(15)29-2)18(26)22-9-10-23-19(27)20-24-17(25-30-20)12-3-6-14(21)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMJKCAIXDWZTGPO-UHFFFAOYSA-N
MW414.39 g/mol
LogP2.05
Rot. Bonds8

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

N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083893) has the molecular formula C20H19FN4O5 and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083893
Molecular FormulaC20H19FN4O5
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC NameN-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccc(F)cc3)no2)cc1OC
InChIInChI=1S/C20H19FN4O5/c1-28-15-8-5-13(11-16(15)29-2)18(26)22-9-10-23-19(27)20-24-17(25-30-20)12-3-6-14(21)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyMJKCAIXDWZTGPO-UHFFFAOYSA-N
XLogP2.05
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
3-(4-fluorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765201
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
3-(4-methylphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083479
N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 5303571
N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 52513082
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dimethoxybenzamide
CID 49179572
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 43819048
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083918

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083893) is N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(C(=O)NCCNC(=O)c2nc(-c3ccc(F)cc3)no2)cc1OC.
What is the InChIKey of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MJKCAIXDWZTGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5/c1-28-15-8-5-13(11-16(15)29-2)18(26)22-9-10-23-19(27)20-24-17(25-30-20)12-3-6-14(21)7-4-12/h3-8,11H,9-10H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).