1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

C22H23N3O2S — CID 32964770

IUPAC1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H23N3O2S/c1-17-7-9-19(10-8-17)16-28-14-13-23-22(27)20-11-12-21(26)25(24-20)15-18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,23,27)
InChIKeyYEEGIKXITNDSNP-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.26
Rot. Bonds8

About 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide

1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 32964770) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID32964770
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(CSCCNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H23N3O2S/c1-17-7-9-19(10-8-17)16-28-14-13-23-22(27)20-11-12-21(26)25(24-20)15-18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,23,27)
InChIKeyYEEGIKXITNDSNP-UHFFFAOYSA-N
XLogP3.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.26
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

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 32964794
1-benzyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide
CID 78804750
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9470309
1-[(4-methylphenyl)methyl]-6-oxo-N-[2-(6-oxopyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121066688
1-benzyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 42161849
1-benzyl-N-[(2-methylphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 39730942
N-(2-amino-2-methylpropyl)-1-benzyl-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119630257
1-benzyl-N-(2,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 2635662
1-benzyl-6-oxo-N-(2-pyridin-2-ylethyl)pyridazine-3-carboxamide
CID 35864486
1-benzyl-6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121033347
1-benzyl-N-(2-chloro-4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26253498
1-benzyl-N-[(4-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 2635698

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide (CID 32964770) is 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is Cc1ccc(CSCCNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is YEEGIKXITNDSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-17-7-9-19(10-8-17)16-28-14-13-23-22(27)20-11-12-21(26)25(24-20)15-18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,23,27).
What are the key properties of 1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide?
1-benzyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.26, 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-[(4-methylphenyl)methylsulfanyl]ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 32964770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).