4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide

C22H20N6O2S — CID 44820645

About 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide

4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide (PubChem CID 44820645) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide
• PubChem CID: 44820645
• Molecular Formula: C22H20N6O2S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.14
• IUPAC Name: 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide
• SMILES: NC(=O)c1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1
• InChI: InChI=1S/C22H20N6O2S/c23-20(30)15-6-4-14(5-7-15)16-2-1-3-17(12-16)21-26-28-19(29)13-18(25-22(28)31-21)27-10-8-24-9-11-27/h1-7,12-13,24H,8-11H2,(H2,23,30)
• InChIKey: DYZQNASNPKSUJJ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 105.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide?

The IUPAC name of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide (CID 44820645) is 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide.

What is the SMILES notation for 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide?

The canonical SMILES for 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide is NC(=O)c1ccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cc1.

What is the InChIKey of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide?

The InChIKey is DYZQNASNPKSUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c23-20(30)15-6-4-14(5-7-15)16-2-1-3-17(12-16)21-26-28-19(29)13-18(25-22(28)31-21)27-10-8-24-9-11-27/h1-7,12-13,24H,8-11H2,(H2,23,30).

What are the key properties of 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide?

4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide has a molecular weight of 432.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]benzamide is sourced from PubChem (CID 44820645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).