N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide

C21H15BrN4O3 — CID 18728045

IUPACN-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H15BrN4O3/c1-23-15-6-3-13(4-7-15)20(27)25-18-9-8-16(29-2)11-17(18)21(28)26-19-10-5-14(22)12-24-19/h3-12H,2H3,(H,25,27)(H,24,26,28)
InChIKeyFYXQMJQWZDTKHV-UHFFFAOYSA-N
MW451.28 g/mol
LogP4.91
Rot. Bonds5

About N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide

N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide (PubChem CID 18728045) has the molecular formula C21H15BrN4O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide
PubChem CID18728045
Molecular FormulaC21H15BrN4O3
Molecular Weight451.28 g/mol
Exact Mass450.03
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C21H15BrN4O3/c1-23-15-6-3-13(4-7-15)20(27)25-18-9-8-16(29-2)11-17(18)21(28)26-19-10-5-14(22)12-24-19/h3-12H,2H3,(H,25,27)(H,24,26,28)
InChIKeyFYXQMJQWZDTKHV-UHFFFAOYSA-N
XLogP4.91
TPSA84.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 143758587
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 22596384
methyl 4-[[4-methoxy-2-(pyridin-2-ylcarbamoyl)phenyl]carbamoyl]benzoate
CID 90266337
3-bromo-N-(5-bromo-2-pyridinyl)-4-methoxybenzamide
CID 23935414
N-(5-bromo-2-pyridinyl)-4-iodobenzamide
CID 4066488
N-(5-bromo-2-pyridinyl)-5-chloro-2-[(4-cyanobenzoyl)amino]benzamide
CID 22601675
2-[(4-methoxybenzoyl)amino]-N-(5-methyl-2-pyridinyl)benzamide
CID 35344467
N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602061
N-(5-chloro-2-pyridinyl)-2-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidine-4-carbonyl)benzoyl]amino]-5-methoxybenzamide
CID 165367029
N-(5-bromo-2-pyridinyl)-4,5-dimethoxy-2-[[(E)-2-methylbut-2-enoyl]amino]benzamide
CID 142083421
6-[(2-hydroxy-4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 61317558
2-bromo-N-(5-fluoro-2-pyridinyl)-5-methoxybenzamide
CID 62877597

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide (CID 18728045) is N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide is [C-]#[N+]c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide?
The InChIKey is FYXQMJQWZDTKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O3/c1-23-15-6-3-13(4-7-15)20(27)25-18-9-8-16(29-2)11-17(18)21(28)26-19-10-5-14(22)12-24-19/h3-12H,2H3,(H,25,27)(H,24,26,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide?
N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide has a molecular weight of 451.28 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide is sourced from PubChem (CID 18728045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).