4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile

C20H20N6O2S — CID 60563250

About 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile

4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile (PubChem CID 60563250) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile
• PubChem CID: 60563250
• Molecular Formula: C20H20N6O2S
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.14
• IUPAC Name: 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile
• SMILES: N#Cc1ccc(NCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1
• InChI: InChI=1S/C20H20N6O2S/c21-12-15-1-3-16(4-2-15)22-13-19(28)25-7-5-24(6-8-25)14-17-11-18(27)26-9-10-29-20(26)23-17/h1-4,9-11,22H,5-8,13-14H2
• InChIKey: ZVCXUQKJPFHVID-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 93.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?

The IUPAC name of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile (CID 60563250) is 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile.

What is the SMILES notation for 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?

The canonical SMILES for 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1.

What is the InChIKey of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?

The InChIKey is ZVCXUQKJPFHVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c21-12-15-1-3-16(4-2-15)22-13-19(28)25-7-5-24(6-8-25)14-17-11-18(27)26-9-10-29-20(26)23-17/h1-4,9-11,22H,5-8,13-14H2.

What are the key properties of 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile?

4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile has a molecular weight of 408.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-oxo-2-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 60563250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).