2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C24H30N4O4S — CID 85465573

About 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 85465573) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• PubChem CID: 85465573
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
• SMILES: CCc1ccc(NC(=O)CSC2NC(=O)CC(CC(=O)NCc3cccc(OC)c3)N2)cc1
• InChI: InChI=1S/C24H30N4O4S/c1-3-16-7-9-18(10-8-16)26-23(31)15-33-24-27-19(13-22(30)28-24)12-21(29)25-14-17-5-4-6-20(11-17)32-2/h4-11,19,24,27H,3,12-15H2,1-2H3,(H,25,29)(H,26,31)(H,28,30)
• InChIKey: PYMBZCIDHIRYBF-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 85465573) is 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is CCc1ccc(NC(=O)CSC2NC(=O)CC(CC(=O)NCc3cccc(OC)c3)N2)cc1.

What is the InChIKey of 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

The InChIKey is PYMBZCIDHIRYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-3-16-7-9-18(10-8-16)26-23(31)15-33-24-27-19(13-22(30)28-24)12-21(29)25-14-17-5-4-6-20(11-17)32-2/h4-11,19,24,27H,3,12-15H2,1-2H3,(H,25,29)(H,26,31)(H,28,30).

What are the key properties of 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide?

2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 470.60 g/mol, XLogP of 2.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 85465573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).