2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide

C24H23ClN4O4S — CID 20874287

About 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide

2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide (PubChem CID 20874287) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide
• PubChem CID: 20874287
• Molecular Formula: C24H23ClN4O4S
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.11
• IUPAC Name: 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide
• SMILES: CC(C)Cc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2s1
• InChI: InChI=1S/C24H23ClN4O4S/c1-15(2)10-22-28-29-23(31)12-18(27-24(29)34-22)13-32-20-5-3-4-17(11-20)26-21(30)14-33-19-8-6-16(25)7-9-19/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,26,30)
• InChIKey: NCKJQQXVLFELFU-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide (CID 20874287) is 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide is CC(C)Cc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2s1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide?

The InChIKey is NCKJQQXVLFELFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-15(2)10-22-28-29-23(31)12-18(27-24(29)34-22)13-32-20-5-3-4-17(11-20)26-21(30)14-33-19-8-6-16(25)7-9-19/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,26,30).

What are the key properties of 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide?

2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide has a molecular weight of 498.99 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[3-[[2-(2-methylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]acetamide is sourced from PubChem (CID 20874287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).