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

C23H28N4O4S — CID 85465566

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

N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide (PubChem CID 85465566) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
• PubChem CID: 85465566
• Molecular Formula: C23H28N4O4S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.18
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide
• SMILES: COc1cccc(CNC(=O)CC2CC(=O)NC(SCC(=O)Nc3cccc(C)c3)N2)c1
• InChI: InChI=1S/C23H28N4O4S/c1-15-5-3-7-17(9-15)25-22(30)14-32-23-26-18(12-21(29)27-23)11-20(28)24-13-16-6-4-8-19(10-16)31-2/h3-10,18,23,26H,11-14H2,1-2H3,(H,24,28)(H,25,30)(H,27,29)
• InChIKey: UNBCJNADQOEFSR-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide (CID 85465566) is N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide is COc1cccc(CNC(=O)CC2CC(=O)NC(SCC(=O)Nc3cccc(C)c3)N2)c1.

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

The InChIKey is UNBCJNADQOEFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-15-5-3-7-17(9-15)25-22(30)14-32-23-26-18(12-21(29)27-23)11-20(28)24-13-16-6-4-8-19(10-16)31-2/h3-10,18,23,26H,11-14H2,1-2H3,(H,24,28)(H,25,30)(H,27,29).

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

N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1,3-diazinan-4-yl]acetamide is sourced from PubChem (CID 85465566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).