(2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide

C29H36F2N6O4S — CID 172634244

About (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide

(2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide (PubChem CID 172634244) has the molecular formula C29H36F2N6O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide
• PubChem CID: 172634244
• Molecular Formula: C29H36F2N6O4S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.25
• IUPAC Name: (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide
• SMILES: Cc1cc(-c2nnc(-c3ccc(NS(=O)(=O)[C@@H](C)CO)cc3N3CCC4(CC3)CC4)o2)cc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C29H36F2N6O4S/c1-19-15-21(16-25(32-19)37-13-9-29(30,31)10-14-37)26-33-34-27(41-26)23-4-3-22(35-42(39,40)20(2)18-38)17-24(23)36-11-7-28(5-6-28)8-12-36/h3-4,15-17,20,35,38H,5-14,18H2,1-2H3/t20-/m0/s1
• InChIKey: RNCBLAZUSFHHCI-FQEVSTJZSA-N
• XLogP: 4.85
• TPSA: 124.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide (CID 172634244) is (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide.

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

The canonical SMILES for (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide is Cc1cc(-c2nnc(-c3ccc(NS(=O)(=O)[C@@H](C)CO)cc3N3CCC4(CC3)CC4)o2)cc(N2CCC(F)(F)CC2)n1.

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

The InChIKey is RNCBLAZUSFHHCI-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36F2N6O4S/c1-19-15-21(16-25(32-19)37-13-9-29(30,31)10-14-37)26-33-34-27(41-26)23-4-3-22(35-42(39,40)20(2)18-38)17-24(23)36-11-7-28(5-6-28)8-12-36/h3-4,15-17,20,35,38H,5-14,18H2,1-2H3/t20-/m0/s1.

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

(2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide has a molecular weight of 602.71 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(6-azaspiro[2.5]octan-6-yl)-4-[5-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 172634244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).