2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline

C22H25N5O3S — CID 54671050

IUPAC2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline
SMILESCS(=O)(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C22H25N5O3S/c1-31(28,29)27-12-8-17(9-13-27)21-22(24-11-10-23-21)30-18-14-26(15-18)20-7-6-16-4-2-3-5-19(16)25-20/h2-7,10-11,17-18H,8-9,12-15H2,1H3
InChIKeyJNHYWXNUMAYNFQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.43
Rot. Bonds5

About 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline

2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline (PubChem CID 54671050) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline
PubChem CID54671050
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline
SMILESCS(=O)(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C22H25N5O3S/c1-31(28,29)27-12-8-17(9-13-27)21-22(24-11-10-23-21)30-18-14-26(15-18)20-7-6-16-4-2-3-5-19(16)25-20/h2-7,10-11,17-18H,8-9,12-15H2,1H3
InChIKeyJNHYWXNUMAYNFQ-UHFFFAOYSA-N
XLogP2.43
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline (CID 54671050) is 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline is CS(=O)(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1.
What is the InChIKey of 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The InChIKey is JNHYWXNUMAYNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-31(28,29)27-12-8-17(9-13-27)21-22(24-11-10-23-21)30-18-14-26(15-18)20-7-6-16-4-2-3-5-19(16)25-20/h2-7,10-11,17-18H,8-9,12-15H2,1H3.
What are the key properties of 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline has a molecular weight of 439.54 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline is sourced from PubChem (CID 54671050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).