6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one

C22H26N4O4S — CID 83278229

IUPAC6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N4O4S/c1-15-8-9-18(14-20(15)31(28,29)25-12-6-4-5-7-13-25)19-10-11-21(27)26(23-19)22-16(2)24-30-17(22)3/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyAGLALQQBIAFSIU-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.38
Rot. Bonds4

About 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one

6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one (PubChem CID 83278229) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one
PubChem CID83278229
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H26N4O4S/c1-15-8-9-18(14-20(15)31(28,29)25-12-6-4-5-7-13-25)19-10-11-21(27)26(23-19)22-16(2)24-30-17(22)3/h8-11,14H,4-7,12-13H2,1-3H3
InChIKeyAGLALQQBIAFSIU-UHFFFAOYSA-N
XLogP3.38
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N,2-dimethylbenzenesulfonamide
CID 83273980
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-N-(2-fluorophenyl)-2-methylbenzenesulfonamide
CID 53080667
N-[2-(dimethylamino)ethyl]-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide
CID 83273930
1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
CID 53104590
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]sulfonylmorpholine
CID 53054322
N-[3-methyl-4-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,2-oxazol-5-yl]acetamide
CID 53133053
2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-6-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyridazin-3-one
CID 23611710
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210
N-benzyl-5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-6-oxopyridazin-3-yl]-2-methoxybenzenesulfonamide
CID 53080810
2-[3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]-N-phenylpropanamide
CID 50745234
(2R)-N-(4-fluorophenyl)-2-[3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735719
2-[3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 23611786

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one?
The IUPAC name of 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one (CID 83278229) is 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one.
What is the SMILES notation for 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one?
The canonical SMILES for 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one is Cc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one?
The InChIKey is AGLALQQBIAFSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15-8-9-18(14-20(15)31(28,29)25-12-6-4-5-7-13-25)19-10-11-21(27)26(23-19)22-16(2)24-30-17(22)3/h8-11,14H,4-7,12-13H2,1-3H3.
What are the key properties of 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one?
6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one has a molecular weight of 442.54 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyridazin-3-one is sourced from PubChem (CID 83278229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).