2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide

C21H17BrN4O3 — CID 50925942

IUPAC2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C21H17BrN4O3/c1-28-18-7-3-2-5-16(18)23-19(27)13-26-12-4-6-17(26)21-24-20(25-29-21)14-8-10-15(22)11-9-14/h2-12H,13H2,1H3,(H,23,27)
InChIKeyKGFDNFUNAHUQFF-UHFFFAOYSA-N
MW453.30 g/mol
LogP4.61
Rot. Bonds6

About 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide

2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 50925942) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide
PubChem CID50925942
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Name2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C21H17BrN4O3/c1-28-18-7-3-2-5-16(18)23-19(27)13-26-12-4-6-17(26)21-24-20(25-29-21)14-8-10-15(22)11-9-14/h2-12H,13H2,1H3,(H,23,27)
InChIKeyKGFDNFUNAHUQFF-UHFFFAOYSA-N
XLogP4.61
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-fluorophenyl)acetamide
CID 50925960
N-(2-ethoxyphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide
CID 75527043
N-(2-ethylphenyl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrol-1-yl]acetamide
CID 75526974
N-(2-methoxyphenyl)-2-[5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]acetamide
CID 46393943
N-(3-methoxyphenyl)-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrol-1-yl]acetamide
CID 75526963
2-[5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 51366743
N-benzyl-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide
CID 75527035
N-[(4-methoxyphenyl)methyl]-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrol-1-yl]acetamide
CID 75527010
N-[(3-methoxyphenyl)methyl]-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrol-1-yl]acetamide
CID 75527011
2-[5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]-N-(4-methoxyphenyl)acetamide
CID 53365723
2-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30849607
N-(4-bromo-2-fluorophenyl)-2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]acetamide
CID 27373566

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide (CID 50925942) is 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is KGFDNFUNAHUQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-28-18-7-3-2-5-16(18)23-19(27)13-26-12-4-6-17(26)21-24-20(25-29-21)14-8-10-15(22)11-9-14/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide?
2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 453.30 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 50925942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).