8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile

C22H29N5O2S — CID 166758836

About 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile

8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile (PubChem CID 166758836) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile.

Molecular Properties

• Compound Name: 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
• PubChem CID: 166758836
• Molecular Formula: C22H29N5O2S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.20
• IUPAC Name: 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
• SMILES: C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](C(S)C2CN(CC(C)(C)O)C2)O1
• InChI: InChI=1S/C22H29N5O2S/c1-14-9-27(17-5-4-15(8-23)19-20(17)25-7-6-24-19)12-18(29-14)21(30)16-10-26(11-16)13-22(2,3)28/h4-7,14,16,18,21,28,30H,9-13H2,1-3H3/t14-,18-,21?/m1/s1
• InChIKey: MWUMSNZKQFNECE-BOUCVHLYSA-N
• XLogP: 2.10
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile?

The IUPAC name of 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile (CID 166758836) is 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile.

What is the SMILES notation for 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile?

The canonical SMILES for 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@H](C(S)C2CN(CC(C)(C)O)C2)O1.

What is the InChIKey of 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile?

The InChIKey is MWUMSNZKQFNECE-BOUCVHLYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-14-9-27(17-5-4-15(8-23)19-20(17)25-7-6-24-19)12-18(29-14)21(30)16-10-26(11-16)13-22(2,3)28/h4-7,14,16,18,21,28,30H,9-13H2,1-3H3/t14-,18-,21?/m1/s1.

What are the key properties of 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile?

8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile has a molecular weight of 427.57 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2R,6R)-2-[[1-(2-hydroxy-2-methylpropyl)azetidin-3-yl]-sulfanylmethyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile is sourced from PubChem (CID 166758836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).