N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

C25H30F3N7O3S2 — CID 169266592

About N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 169266592) has the molecular formula C25H30F3N7O3S2 and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 169266592
• Molecular Formula: C25H30F3N7O3S2
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.18
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: O=S(=O)(CCO)Nc1ccc(-n2cc(-c3nc(N4CCC(F)(F)CC4)sc3F)nn2)c(N2CCC3(CC2)CC3)c1
• InChI: InChI=1S/C25H30F3N7O3S2/c26-22-21(29-23(39-22)34-11-7-25(27,28)8-12-34)18-16-35(32-30-18)19-2-1-17(31-40(37,38)14-13-36)15-20(19)33-9-5-24(3-4-24)6-10-33/h1-2,15-16,31,36H,3-14H2
• InChIKey: FDQGGACDHBUXHJ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide (CID 169266592) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is O=S(=O)(CCO)Nc1ccc(-n2cc(-c3nc(N4CCC(F)(F)CC4)sc3F)nn2)c(N2CCC3(CC2)CC3)c1.

What is the InChIKey of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

The InChIKey is FDQGGACDHBUXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3S2/c26-22-21(29-23(39-22)34-11-7-25(27,28)8-12-34)18-16-35(32-30-18)19-2-1-17(31-40(37,38)14-13-36)15-20(19)33-9-5-24(3-4-24)6-10-33/h1-2,15-16,31,36H,3-14H2.

What are the key properties of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide?

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 597.69 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[4-[2-(4,4-difluoropiperidin-1-yl)-5-fluoro-1,3-thiazol-4-yl]triazol-1-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 169266592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).