2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

C19H16BrN7O4 — CID 135608245

IUPAC2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(Br)c1O
InChIInChI=1S/C19H16BrN7O4/c1-30-14-7-10(6-11(20)17(14)29)8-22-24-15(28)9-27-13-5-3-2-4-12(13)23-19(27)16-18(21)26-31-25-16/h2-8,29H,9H2,1H3,(H2,21,26)(H,24,28)/b22-8+
InChIKeyTYMVXRNUUYFKAI-GZIVZEMBSA-N
MW486.29 g/mol
LogP2.30
Rot. Bonds6

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135608245) has the molecular formula C19H16BrN7O4 and a molecular weight of 486.29 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID135608245
Molecular FormulaC19H16BrN7O4
Molecular Weight486.29 g/mol
Exact Mass485.04
IUPAC Name2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(Br)c1O
InChIInChI=1S/C19H16BrN7O4/c1-30-14-7-10(6-11(20)17(14)29)8-22-24-15(28)9-27-13-5-3-2-4-12(13)23-19(27)16-18(21)26-31-25-16/h2-8,29H,9H2,1H3,(H2,21,26)(H,24,28)/b22-8+
InChIKeyTYMVXRNUUYFKAI-GZIVZEMBSA-N
XLogP2.30
TPSA153.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.29
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide 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)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135679495
[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-[(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
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 135987751
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
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 136801937
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
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 135613980

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 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) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc(Br)c1O.
What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is TYMVXRNUUYFKAI-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H16BrN7O4/c1-30-14-7-10(6-11(20)17(14)29)8-22-24-15(28)9-27-13-5-3-2-4-12(13)23-19(27)16-18(21)26-31-25-16/h2-8,29H,9H2,1H3,(H2,21,26)(H,24,28)/b22-8+.
What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 486.29 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 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-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135608245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).