1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione

C21H32N6O4S — CID 122335057

IUPAC1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C21H32N6O4S/c28-20-6-5-7-21(29)27(20)16-17-32(30,31)26-14-12-25(13-15-26)19-9-8-18(22-23-19)24-10-3-1-2-4-11-24/h8-9H,1-7,10-17H2
InChIKeyXCICWGKFPAMZPU-UHFFFAOYSA-N
MW464.59 g/mol
LogP0.85
Rot. Bonds6

About 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione

1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione (PubChem CID 122335057) has the molecular formula C21H32N6O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
PubChem CID122335057
Molecular FormulaC21H32N6O4S
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC Name1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C21H32N6O4S/c28-20-6-5-7-21(29)27(20)16-17-32(30,31)26-14-12-25(13-15-26)19-9-8-18(22-23-19)24-10-3-1-2-4-11-24/h8-9H,1-7,10-17H2
InChIKeyXCICWGKFPAMZPU-UHFFFAOYSA-N
XLogP0.85
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 122336212
1-[2-(4-phenylpiperazin-1-yl)sulfonylethyl]piperidine-2,6-dione
CID 27377683
1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane
CID 121053116
1-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 27377700
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 27377687
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione
CID 27456819
3-pyrrolidin-1-yl-6-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)pyridazine
CID 122334543
1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335071
1-[6-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335077
3-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334779
3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334794
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The IUPAC name of 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione (CID 122335057) is 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The canonical SMILES for 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione is O=C1CCCC(=O)N1CCS(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The InChIKey is XCICWGKFPAMZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4S/c28-20-6-5-7-21(29)27(20)16-17-32(30,31)26-14-12-25(13-15-26)19-9-8-18(22-23-19)24-10-3-1-2-4-11-24/h8-9H,1-7,10-17H2.
What are the key properties of 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione?
1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione has a molecular weight of 464.59 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonylethyl]piperidine-2,6-dione is sourced from PubChem (CID 122335057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).