3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide

C25H29N5O2S — CID 176694240

IUPAC3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCCCCC3)nnc(-c3ccccc3)c2C)c1
InChIInChI=1S/C25H29N5O2S/c1-18-22(25(31)27-20-13-10-14-21(17-20)33(2,26)32)24(30-15-8-3-4-9-16-30)29-28-23(18)19-11-6-5-7-12-19/h5-7,10-14,17,26H,3-4,8-9,15-16H2,1-2H3,(H,27,31)
InChIKeyFNXMTOFYGMUNIT-UHFFFAOYSA-N
MW463.61 g/mol
LogP5.12
Rot. Bonds5

About 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide

3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide (PubChem CID 176694240) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide
PubChem CID176694240
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCCCCC3)nnc(-c3ccccc3)c2C)c1
InChIInChI=1S/C25H29N5O2S/c1-18-22(25(31)27-20-13-10-14-21(17-20)33(2,26)32)24(30-15-8-3-4-9-16-30)29-28-23(18)19-11-6-5-7-12-19/h5-7,10-14,17,26H,3-4,8-9,15-16H2,1-2H3,(H,27,31)
InChIKeyFNXMTOFYGMUNIT-UHFFFAOYSA-N
XLogP5.12
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795
3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
CID 169124937
5-chloro-4,6-dimethyl-N-(3-methylsulfonylphenyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 151082126
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
2-(azepan-1-yl)-6-chloro-4-methyl-N-(3-sulfamoylphenyl)pyridine-3-carboxamide
CID 150900428
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169125019
4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 169124695

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide?
The IUPAC name of 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide (CID 176694240) is 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide.
What is the SMILES notation for 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide?
The canonical SMILES for 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCCCCC3)nnc(-c3ccccc3)c2C)c1.
What is the InChIKey of 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide?
The InChIKey is FNXMTOFYGMUNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-18-22(25(31)27-20-13-10-14-21(17-20)33(2,26)32)24(30-15-8-3-4-9-16-30)29-28-23(18)19-11-6-5-7-12-19/h5-7,10-14,17,26H,3-4,8-9,15-16H2,1-2H3,(H,27,31).
What are the key properties of 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide?
3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-phenylpyridazine-4-carboxamide is sourced from PubChem (CID 176694240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).