2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide

C23H22F2N6O4S2 — CID 162371656

About 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162371656) has the molecular formula C23H22F2N6O4S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 162371656
• Molecular Formula: C23H22F2N6O4S2
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.11
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2nc3c(N4CCC(OC)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C23H22F2N6O4S2/c1-34-15-5-7-31(8-6-15)20-19-23(28-12-27-20)36-22(29-19)13-9-17(21(35-2)26-11-13)30-37(32,33)18-4-3-14(24)10-16(18)25/h3-4,9-12,15,30H,5-8H2,1-2H3
• InChIKey: JTVZGXVDNNSQGB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide (CID 162371656) is 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2nc3c(N4CCC(OC)CC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is JTVZGXVDNNSQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O4S2/c1-34-15-5-7-31(8-6-15)20-19-23(28-12-27-20)36-22(29-19)13-9-17(21(35-2)26-11-13)30-37(32,33)18-4-3-14(24)10-16(18)25/h3-4,9-12,15,30H,5-8H2,1-2H3.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 548.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162371656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).