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

C28H34F2N6O3S2 — CID 169238534

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

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide (PubChem CID 169238534) has the molecular formula C28H34F2N6O3S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
• PubChem CID: 169238534
• Molecular Formula: C28H34F2N6O3S2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.21
• IUPAC Name: N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide
• SMILES: Cc1cc(-c2nnc(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)s2)cc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C28H34F2N6O3S2/c1-19-16-20(17-24(31-19)36-12-8-28(29,30)9-13-36)25-32-33-26(40-25)22-3-2-21(34-41(38,39)15-14-37)18-23(22)35-10-6-27(4-5-27)7-11-35/h2-3,16-18,34,37H,4-15H2,1H3
• InChIKey: OGNPIGXKCZBJLQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide (CID 169238534) is N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide.

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

The canonical SMILES for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide is Cc1cc(-c2nnc(-c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)s2)cc(N2CCC(F)(F)CC2)n1.

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

The InChIKey is OGNPIGXKCZBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3S2/c1-19-16-20(17-24(31-19)36-12-8-28(29,30)9-13-36)25-32-33-26(40-25)22-3-2-21(34-41(38,39)15-14-37)18-23(22)35-10-6-27(4-5-27)7-11-35/h2-3,16-18,34,37H,4-15H2,1H3.

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

N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide has a molecular weight of 604.75 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 169238534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).