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

C20H16N8O3 — CID 3951419

IUPAC2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
SMILESN#CCOc1ccccc1C=NNC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIInChI=1S/C20H16N8O3/c21-9-10-30-16-8-4-1-5-13(16)11-23-25-17(29)12-28-15-7-3-2-6-14(15)24-20(28)18-19(22)27-31-26-18/h1-8,11H,10,12H2,(H2,22,27)(H,25,29)
InChIKeyMVPMWXKASVQGAP-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.72
Rot. Bonds7

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

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide (PubChem CID 3951419) has the molecular formula C20H16N8O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
PubChem CID3951419
Molecular FormulaC20H16N8O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
SMILESN#CCOc1ccccc1C=NNC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIInChI=1S/C20H16N8O3/c21-9-10-30-16-8-4-1-5-13(16)11-23-25-17(29)12-28-15-7-3-2-6-14(15)24-20(28)18-19(22)27-31-26-18/h1-8,11H,10,12H2,(H2,22,27)(H,25,29)
InChIKeyMVPMWXKASVQGAP-UHFFFAOYSA-N
XLogP1.72
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135679495
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(4-ethylphenyl)methylideneamino]acetamide
CID 4890167
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4186011
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6031270
[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 124556815
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135547291
2-(2-methylbenzimidazol-1-yl)-N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 9121317
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135608245
2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 6998525
3-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 21234031
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 1130343
5-[5-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 135615215

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide (CID 3951419) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide is N#CCOc1ccccc1C=NNC(=O)Cn1c(-c2nonc2N)nc2ccccc21.
What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is MVPMWXKASVQGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O3/c21-9-10-30-16-8-4-1-5-13(16)11-23-25-17(29)12-28-15-7-3-2-6-14(15)24-20(28)18-19(22)27-31-26-18/h1-8,11H,10,12H2,(H2,22,27)(H,25,29).
What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide?
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 416.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-(cyanomethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3951419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).