2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide

C21H22N6O3 — CID 3240826

IUPAC2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide
SMILESCCCCOc1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIInChI=1S/C21H22N6O3/c1-2-3-12-29-17-11-7-5-9-15(17)23-18(28)13-27-16-10-6-4-8-14(16)24-21(27)19-20(22)26-30-25-19/h4-11H,2-3,12-13H2,1H3,(H2,22,26)(H,23,28)
InChIKeyWUOMFTQBSOWCGO-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.49
Rot. Bonds8

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide (PubChem CID 3240826) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide
PubChem CID3240826
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide
SMILESCCCCOc1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIInChI=1S/C21H22N6O3/c1-2-3-12-29-17-11-7-5-9-15(17)23-18(28)13-27-16-10-6-4-8-14(16)24-21(27)19-20(22)26-30-25-19/h4-11H,2-3,12-13H2,1H3,(H2,22,26)(H,23,28)
InChIKeyWUOMFTQBSOWCGO-UHFFFAOYSA-N
XLogP3.49
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide?
The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide (CID 3240826) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide is CCCCOc1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21.
What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide?
The InChIKey is WUOMFTQBSOWCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-2-3-12-29-17-11-7-5-9-15(17)23-18(28)13-27-16-10-6-4-8-14(16)24-21(27)19-20(22)26-30-25-19/h4-11H,2-3,12-13H2,1H3,(H2,22,26)(H,23,28).
What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide?
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide has a molecular weight of 406.45 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide is sourced from PubChem (CID 3240826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).