N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

C23H26N4O6S — CID 4647985

About N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 4647985) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 4647985
• Molecular Formula: C23H26N4O6S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.16
• IUPAC Name: N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc(OC)c1OC
• InChI: InChI=1S/C23H26N4O6S/c1-13-7-6-8-16(14(13)2)25-19(28)12-34-23-27-26-20(33-23)11-24-22(29)15-9-17(30-3)21(32-5)18(10-15)31-4/h6-10H,11-12H2,1-5H3,(H,24,29)(H,25,28)
• InChIKey: BZWUAFAFFNYYRW-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 124.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 4647985) is N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc(OC)c1OC.

What is the InChIKey of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?

The InChIKey is BZWUAFAFFNYYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-13-7-6-8-16(14(13)2)25-19(28)12-34-23-27-26-20(33-23)11-24-22(29)15-9-17(30-3)21(32-5)18(10-15)31-4/h6-10H,11-12H2,1-5H3,(H,24,29)(H,25,28).

What are the key properties of N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide?

N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 486.55 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4647985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).