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

C19H17BrN4O3 — CID 17083511

IUPACN-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccccc3Br)n2)cc1
InChIInChI=1S/C19H17BrN4O3/c1-12-6-8-13(9-7-12)16-23-19(27-24-16)18(26)22-11-10-21-17(25)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyWINBGOGXBULVAY-UHFFFAOYSA-N
MW429.27 g/mol
LogP2.97
Rot. Bonds6

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

N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083511) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083511
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC NameN-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccccc3Br)n2)cc1
InChIInChI=1S/C19H17BrN4O3/c1-12-6-8-13(9-7-12)16-23-19(27-24-16)18(26)22-11-10-21-17(25)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyWINBGOGXBULVAY-UHFFFAOYSA-N
XLogP2.97
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765201
N-(2-aminoethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 19576133
N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083473
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
3-(4-methylphenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083485
N-[2-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765584
2-bromo-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 3903910
3-(4-methylphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083479
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
3-(2-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084261
3-(4-fluorophenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083922

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083511) is N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(-c2noc(C(=O)NCCNC(=O)c3ccccc3Br)n2)cc1.
What is the InChIKey of N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is WINBGOGXBULVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-12-6-8-13(9-7-12)16-23-19(27-24-16)18(26)22-11-10-21-17(25)14-4-2-3-5-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 429.27 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).