N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide

C22H15N7O3 — CID 55581027

IUPACN-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15N7O3/c30-22(15-5-7-19(20(11-15)29(31)32)27-10-9-23-13-27)26-16-6-8-21(24-12-16)28-14-25-17-3-1-2-4-18(17)28/h1-14H,(H,26,30)
InChIKeySGLCFXOKMIKEMB-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.77
Rot. Bonds5

About N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 55581027) has the molecular formula C22H15N7O3 and a molecular weight of 425.41 g/mol. Its IUPAC name is N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID55581027
Molecular FormulaC22H15N7O3
Molecular Weight425.41 g/mol
Exact Mass425.12
IUPAC NameN-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15N7O3/c30-22(15-5-7-19(20(11-15)29(31)32)27-10-9-23-13-27)26-16-6-8-21(24-12-16)28-14-25-17-3-1-2-4-18(17)28/h1-14H,(H,26,30)
InChIKeySGLCFXOKMIKEMB-UHFFFAOYSA-N
XLogP3.77
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 26086024
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CID 60535989
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
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4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 58874521
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127

Frequently Asked Questions

What is the IUPAC name of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 55581027) is N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is SGLCFXOKMIKEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N7O3/c30-22(15-5-7-19(20(11-15)29(31)32)27-10-9-23-13-27)26-16-6-8-21(24-12-16)28-14-25-17-3-1-2-4-18(17)28/h1-14H,(H,26,30).
What are the key properties of N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 425.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 55581027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).