9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide

C23H25FN6O5S — CID 54730385

About 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide

9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54730385) has the molecular formula C23H25FN6O5S and a molecular weight of 516.56 g/mol. Its IUPAC name is 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 54730385
• Molecular Formula: C23H25FN6O5S
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.16
• IUPAC Name: 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1)c1nc2c(N3CCCS3(=O)=O)cc(N3CCNCC3)cn2c(=O)c1O
• InChI: InChI=1S/C23H25FN6O5S/c24-16-4-2-15(3-5-16)13-26-22(32)19-20(31)23(33)29-14-17(28-9-6-25-7-10-28)12-18(21(29)27-19)30-8-1-11-36(30,34)35/h2-5,12,14,25,31H,1,6-11,13H2,(H,26,32)
• InChIKey: SCSIVVQNVYXHKX-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 136.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide (CID 54730385) is 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2c(N3CCCS3(=O)=O)cc(N3CCNCC3)cn2c(=O)c1O.

What is the InChIKey of 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is SCSIVVQNVYXHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O5S/c24-16-4-2-15(3-5-16)13-26-22(32)19-20(31)23(33)29-14-17(28-9-6-25-7-10-28)12-18(21(29)27-19)30-8-1-11-36(30,34)35/h2-5,12,14,25,31H,1,6-11,13H2,(H,26,32).

What are the key properties of 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide?

9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7-piperazin-1-ylpyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54730385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).