7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C24H21ClFN5O3S — CID 50803087

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

7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803087) has the molecular formula C24H21ClFN5O3S and a molecular weight of 513.98 g/mol. Its IUPAC name is 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 50803087
• Molecular Formula: C24H21ClFN5O3S
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.10
• IUPAC Name: 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1
• InChI: InChI=1S/C24H21ClFN5O3S/c25-17-4-6-20(7-5-17)34-15-22(33)30-10-8-29(9-11-30)14-19-13-21(32)31-24(27-19)35-23(28-31)16-2-1-3-18(26)12-16/h1-7,12-13H,8-11,14-15H2
• InChIKey: BTUOMCNLVWFKIK-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 80.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803087) is 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

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

The canonical SMILES for 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc(=O)n3nc(-c4cccc(F)c4)sc3n2)CC1.

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

The InChIKey is BTUOMCNLVWFKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3S/c25-17-4-6-20(7-5-17)34-15-22(33)30-10-8-29(9-11-30)14-19-13-21(32)31-24(27-19)35-23(28-31)16-2-1-3-18(26)12-16/h1-7,12-13H,8-11,14-15H2.

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

7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 513.98 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).