1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

C21H20FN3O2S — CID 78804750

IUPAC1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1F)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H20FN3O2S/c22-18-9-5-4-8-17(18)15-28-13-12-23-21(27)19-10-11-20(26)25(24-19)14-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,27)
InChIKeyVRJQKDGTJJSDQH-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.09
Rot. Bonds8

About 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 78804750) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID78804750
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESO=C(NCCSCc1ccccc1F)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C21H20FN3O2S/c22-18-9-5-4-8-17(18)15-28-13-12-23-21(27)19-10-11-20(26)25(24-19)14-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,27)
InChIKeyVRJQKDGTJJSDQH-UHFFFAOYSA-N
XLogP3.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 32964770
1-[(2-fluorophenyl)methyl]-6-oxo-N-phenylpyridazine-3-carboxamide
CID 26845028
1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]pyrazole-4-carboxamide
CID 9365827
1-benzyl-N'-(2-fluorobenzoyl)-6-oxopyridazine-3-carbohydrazide
CID 51145336
1-benzyl-6-oxo-N-(2-pyridin-2-ylethyl)pyridazine-3-carboxamide
CID 35864486
1-benzyl-N-[(2-methylphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 39730942
1-benzyl-6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121033347
1-benzyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 42161849
N-(2-amino-2-methylpropyl)-1-benzyl-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119630257
1-benzyl-N-(3-cyclopentylpropyl)-6-oxopyridazine-3-carboxamide
CID 38857490
1-benzyl-N-[2-(2-nitroanilino)ethyl]-6-oxopyridazine-3-carboxamide
CID 9278557
1-benzyl-6-oxo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyridazine-3-carboxamide
CID 51923294

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (CID 78804750) is 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is O=C(NCCSCc1ccccc1F)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is VRJQKDGTJJSDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-18-9-5-4-8-17(18)15-28-13-12-23-21(27)19-10-11-20(26)25(24-19)14-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,27).
What are the key properties of 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 78804750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).