[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

C22H21N7O6 — CID 124556815

IUPAC[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C22H21N7O6/c1-12(30)34-20-16(32-2)8-13(9-17(20)33-3)10-24-26-18(31)11-29-15-7-5-4-6-14(15)25-22(29)19-21(23)28-35-27-19/h4-10H,11H2,1-3H3,(H2,23,28)(H,26,31)/b24-10+
InChIKeyNGQIZSUDYAHHGC-YSURURNPSA-N
MW479.45 g/mol
LogP1.76
Rot. Bonds8

About [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 124556815) has the molecular formula C22H21N7O6 and a molecular weight of 479.45 g/mol. Its IUPAC name is [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID124556815
Molecular FormulaC22H21N7O6
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C22H21N7O6/c1-12(30)34-20-16(32-2)8-13(9-17(20)33-3)10-24-26-18(31)11-29-15-7-5-4-6-14(15)25-22(29)19-21(23)28-35-27-19/h4-10H,11H2,1-3H3,(H2,23,28)(H,26,31)/b24-10+
InChIKeyNGQIZSUDYAHHGC-YSURURNPSA-N
XLogP1.76
TPSA168.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135547291
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[[2-(cyanomethoxy)phenyl]methylideneamino]acetamide
CID 3951419
2-[(Z)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 6998525
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-methylacetamide;methanamine;methyl 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetate
CID 159638026
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
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
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 136801937
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 [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 124556815) is [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is NGQIZSUDYAHHGC-YSURURNPSA-N. The full InChI is InChI=1S/C22H21N7O6/c1-12(30)34-20-16(32-2)8-13(9-17(20)33-3)10-24-26-18(31)11-29-15-7-5-4-6-14(15)25-22(29)19-21(23)28-35-27-19/h4-10H,11H2,1-3H3,(H2,23,28)(H,26,31)/b24-10+.
What are the key properties of [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 479.45 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 124556815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).