N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide

C20H23N5O3S — CID 146329452

About N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide

N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide (PubChem CID 146329452) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
• PubChem CID: 146329452
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
• SMILES: C[C@H]1C[C@@H](NC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1
• InChI: InChI=1S/C20H23N5O3S/c1-13-6-16(24-18(26)7-14-11-29(27,28)12-14)10-25(9-13)17-3-2-15(8-21)19-20(17)23-5-4-22-19/h2-5,13-14,16H,6-7,9-12H2,1H3,(H,24,26)/t13-,16+/m0/s1
• InChIKey: OVDOSWUVIVGMOR-XJKSGUPXSA-N
• XLogP: 1.27
• TPSA: 116.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide?

The IUPAC name of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide (CID 146329452) is N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide.

What is the SMILES notation for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide?

The canonical SMILES for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide is C[C@H]1C[C@@H](NC(=O)CC2CS(=O)(=O)C2)CN(c2ccc(C#N)c3nccnc23)C1.

What is the InChIKey of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide?

The InChIKey is OVDOSWUVIVGMOR-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13-6-16(24-18(26)7-14-11-29(27,28)12-14)10-25(9-13)17-3-2-15(8-21)19-20(17)23-5-4-22-19/h2-5,13-14,16H,6-7,9-12H2,1H3,(H,24,26)/t13-,16+/m0/s1.

What are the key properties of N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide?

N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide is sourced from PubChem (CID 146329452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).