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

C22H24N4O6S — CID 3243293

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

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 3243293) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 3243293
• Molecular Formula: C22H24N4O6S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.14
• IUPAC Name: N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)o2)cc(OC)c1OC
• InChI: InChI=1S/C22H24N4O6S/c1-29-16-9-15(10-17(30-2)20(16)31-3)21(28)24-12-19-25-26-22(32-19)33-13-18(27)23-11-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: YGGITJCOURUFPG-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 124.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 3243293) is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)o2)cc(OC)c1OC.

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

The InChIKey is YGGITJCOURUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-29-16-9-15(10-17(30-2)20(16)31-3)21(28)24-12-19-25-26-22(32-19)33-13-18(27)23-11-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3,(H,23,27)(H,24,28).

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

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 472.52 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3243293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).