4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one

C22H23F2N5O2S — CID 167368808

About 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one

4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one (PubChem CID 167368808) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one
• PubChem CID: 167368808
• Molecular Formula: C22H23F2N5O2S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one
• SMILES: CN(c1nnc(-c2ccc(-c3ccn(CF)c(=O)c3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F
• InChI: InChI=1S/C22H23F2N5O2S/c1-28(17-10-14-3-5-16(25-14)20(17)24)22-27-26-21(32-22)15-4-2-12(8-18(15)30)13-6-7-29(11-23)19(31)9-13/h2,4,6-9,14,16-17,20,25,30H,3,5,10-11H2,1H3/t14?,16?,17-,20+/m1/s1
• InChIKey: KNOWTBMYNSGHAO-ZCQYEXLDSA-N
• XLogP: 3.33
• TPSA: 83.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one?

The IUPAC name of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one (CID 167368808) is 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one.

What is the SMILES notation for 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one?

The canonical SMILES for 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one is CN(c1nnc(-c2ccc(-c3ccn(CF)c(=O)c3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F.

What is the InChIKey of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one?

The InChIKey is KNOWTBMYNSGHAO-ZCQYEXLDSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-28(17-10-14-3-5-16(25-14)20(17)24)22-27-26-21(32-22)15-4-2-12(8-18(15)30)13-6-7-29(11-23)19(31)9-13/h2,4,6-9,14,16-17,20,25,30H,3,5,10-11H2,1H3/t14?,16?,17-,20+/m1/s1.

What are the key properties of 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one?

4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one has a molecular weight of 459.52 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one is sourced from PubChem (CID 167368808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).