N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide

C22H23N3O2S — CID 46323886

IUPACN-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-n2nc(Sc3ccc(C)cc3)ccc2=O)cc1
InChIInChI=1S/C22H23N3O2S/c1-3-4-15-23-22(27)17-7-9-18(10-8-17)25-21(26)14-13-20(24-25)28-19-11-5-16(2)6-12-19/h5-14H,3-4,15H2,1-2H3,(H,23,27)
InChIKeyAYIZGDYVKGWNFC-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.22
Rot. Bonds7

About N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide

N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide (PubChem CID 46323886) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
PubChem CID46323886
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
SMILESCCCCNC(=O)c1ccc(-n2nc(Sc3ccc(C)cc3)ccc2=O)cc1
InChIInChI=1S/C22H23N3O2S/c1-3-4-15-23-22(27)17-7-9-18(10-8-17)25-21(26)14-13-20(24-25)28-19-11-5-16(2)6-12-19/h5-14H,3-4,15H2,1-2H3,(H,23,27)
InChIKeyAYIZGDYVKGWNFC-UHFFFAOYSA-N
XLogP4.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.22
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-(3-methoxypropyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323873
N-(4-ethylphenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323824
N-(2-fluorophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323826
N-(4-bromophenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323885
4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 92869440
N-(4-methoxyphenyl)-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323807
N-benzyl-4-[3-(4-methoxyphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323693
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-(3-methylphenyl)benzamide
CID 46323783
1-N-butyl-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043732
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 92869424
N-cyclohexyl-4-[3-(4-fluorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323684

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The IUPAC name of N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide (CID 46323886) is N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide.
What is the SMILES notation for N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The canonical SMILES for N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide is CCCCNC(=O)c1ccc(-n2nc(Sc3ccc(C)cc3)ccc2=O)cc1.
What is the InChIKey of N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
The InChIKey is AYIZGDYVKGWNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-3-4-15-23-22(27)17-7-9-18(10-8-17)25-21(26)14-13-20(24-25)28-19-11-5-16(2)6-12-19/h5-14H,3-4,15H2,1-2H3,(H,23,27).
What are the key properties of N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide?
N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide has a molecular weight of 393.51 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3-(4-methylphenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide is sourced from PubChem (CID 46323886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).