N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide

C23H32N6O5S — CID 2983601

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide (PubChem CID 2983601) has the molecular formula C23H32N6O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide
• PubChem CID: 2983601
• Molecular Formula: C23H32N6O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC
• InChI: InChI=1S/C23H32N6O5S/c1-31-18-4-3-17(15-19(18)32-2)5-6-24-20(30)16-35-23-26-21(28-7-11-33-12-8-28)25-22(27-23)29-9-13-34-14-10-29/h3-4,15H,5-14,16H2,1-2H3,(H,24,30)
• InChIKey: MBNINJWUSCFEFB-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 111.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide (CID 2983601) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide?

The InChIKey is MBNINJWUSCFEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5S/c1-31-18-4-3-17(15-19(18)32-2)5-6-24-20(30)16-35-23-26-21(28-7-11-33-12-8-28)25-22(27-23)29-9-13-34-14-10-29/h3-4,15H,5-14,16H2,1-2H3,(H,24,30).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide has a molecular weight of 504.61 g/mol, XLogP of 1.01, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2983601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).