7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C24H22BrN5O2S — CID 50802842

About 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50802842) has the molecular formula C24H22BrN5O2S and a molecular weight of 524.44 g/mol. Its IUPAC name is 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 50802842
• Molecular Formula: C24H22BrN5O2S
• Molecular Weight: 524.44 g/mol
• Exact Mass: 523.07
• IUPAC Name: 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)nc2s1
• InChI: InChI=1S/C24H22BrN5O2S/c1-16-4-2-3-5-20(16)22-27-30-21(31)14-19(26-24(30)33-22)15-28-10-12-29(13-11-28)23(32)17-6-8-18(25)9-7-17/h2-9,14H,10-13,15H2,1H3
• InChIKey: SBMHOFNKZIYVIP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 70.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50802842) is 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)nc2s1.

What is the InChIKey of 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is SBMHOFNKZIYVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2S/c1-16-4-2-3-5-20(16)22-27-30-21(31)14-19(26-24(30)33-22)15-28-10-12-29(13-11-28)23(32)17-6-8-18(25)9-7-17/h2-9,14H,10-13,15H2,1H3.

What are the key properties of 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 524.44 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50802842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).