3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide

C22H28N6O2S — CID 92584526

About 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide

3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide (PubChem CID 92584526) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide
• PubChem CID: 92584526
• Molecular Formula: C22H28N6O2S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.20
• IUPAC Name: 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide
• SMILES: C[C@H]1CN(CCC(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)C[C@H](C)O1
• InChI: InChI=1S/C22H28N6O2S/c1-16-14-27(15-17(2)30-16)9-5-21(29)25-8-10-28-22(20-4-3-11-31-20)18(12-26-28)19-13-23-6-7-24-19/h3-4,6-7,11-13,16-17H,5,8-10,14-15H2,1-2H3,(H,25,29)/t16-,17-/m0/s1
• InChIKey: DFWJGMBUQFVYQB-IRXDYDNUSA-N
• XLogP: 2.68
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide?

The IUPAC name of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide (CID 92584526) is 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide.

What is the SMILES notation for 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide?

The canonical SMILES for 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide is C[C@H]1CN(CCC(=O)NCCn2ncc(-c3cnccn3)c2-c2cccs2)C[C@H](C)O1.

What is the InChIKey of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide?

The InChIKey is DFWJGMBUQFVYQB-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-14-27(15-17(2)30-16)9-5-21(29)25-8-10-28-22(20-4-3-11-31-20)18(12-26-28)19-13-23-6-7-24-19/h3-4,6-7,11-13,16-17H,5,8-10,14-15H2,1-2H3,(H,25,29)/t16-,17-/m0/s1.

What are the key properties of 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide?

3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide has a molecular weight of 440.57 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-pyrazin-2-yl-5-thiophen-2-ylpyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 92584526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).