[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate

C22H22F3N5O5S — CID 176803981

About [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate

[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 176803981) has the molecular formula C22H22F3N5O5S and a molecular weight of 525.51 g/mol. Its IUPAC name is [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 176803981
• Molecular Formula: C22H22F3N5O5S
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.13
• IUPAC Name: [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate
• SMILES: CCc1c(N2CCNCC2)c(=O)c2nc(-c3ccnc(OC)c3)sc2n1CC(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O5S/c1-3-13-17(29-8-6-26-7-9-29)18(32)16-20(30(13)11-15(31)35-21(33)22(23,24)25)36-19(28-16)12-4-5-27-14(10-12)34-2/h4-5,10,26H,3,6-9,11H2,1-2H3
• InChIKey: WTLXHDXQZVVRBD-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 176803981) is [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate is CCc1c(N2CCNCC2)c(=O)c2nc(-c3ccnc(OC)c3)sc2n1CC(=O)OC(=O)C(F)(F)F.

What is the InChIKey of [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is WTLXHDXQZVVRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5S/c1-3-13-17(29-8-6-26-7-9-29)18(32)16-20(30(13)11-15(31)35-21(33)22(23,24)25)36-19(28-16)12-4-5-27-14(10-12)34-2/h4-5,10,26H,3,6-9,11H2,1-2H3.

What are the key properties of [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate?

[2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 525.51 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-ethyl-2-(2-methoxy-4-pyridinyl)-7-oxo-6-piperazin-1-yl-[1,3]thiazolo[5,4-b]pyridin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 176803981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).