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

C29H35F2N5O4S — CID 172634269

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

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 172634269) has the molecular formula C29H35F2N5O4S and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 172634269
• Molecular Formula: C29H35F2N5O4S
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: Cc1cc(-c2nnc(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)o2)cc(N2CCC(F)(F)CC2)c1
• InChI: InChI=1S/C29H35F2N5O4S/c1-20-16-21(18-23(17-20)35-12-8-29(30,31)9-13-35)26-32-33-27(40-26)24-3-2-22(34-41(38,39)15-14-37)19-25(24)36-10-6-28(4-5-28)7-11-36/h2-3,16-19,34,37H,4-15H2,1H3
• InChIKey: WLOIYDVXMLFGIE-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide (CID 172634269) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide.

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

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide is Cc1cc(-c2nnc(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)o2)cc(N2CCC(F)(F)CC2)c1.

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

The InChIKey is WLOIYDVXMLFGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O4S/c1-20-16-21(18-23(17-20)35-12-8-29(30,31)9-13-35)26-32-33-27(40-26)24-3-2-22(34-41(38,39)15-14-37)19-25(24)36-10-6-28(4-5-28)7-11-36/h2-3,16-19,34,37H,4-15H2,1H3.

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

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 587.69 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-1,3,4-oxadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 172634269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).