5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol

C22H24N4O3S — CID 167369190

About 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol

5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 167369190) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol
• PubChem CID: 167369190
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol
• SMILES: COc1cc(-c2ccc(-c3nnc(O[C@H]4CC5CC[C@](C)(C4)N5)s3)c(O)c2)ccn1
• InChI: InChI=1S/C22H24N4O3S/c1-22-7-5-15(24-22)11-16(12-22)29-21-26-25-20(30-21)17-4-3-13(9-18(17)27)14-6-8-23-19(10-14)28-2/h3-4,6,8-10,15-16,24,27H,5,7,11-12H2,1-2H3/t15?,16-,22+/m0/s1
• InChIKey: REDCEIBNPZVDFO-MWVIVRMESA-N
• XLogP: 4.03
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol?

The IUPAC name of 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol (CID 167369190) is 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol.

What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol?

The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol is COc1cc(-c2ccc(-c3nnc(O[C@H]4CC5CC[C@](C)(C4)N5)s3)c(O)c2)ccn1.

What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol?

The InChIKey is REDCEIBNPZVDFO-MWVIVRMESA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22-7-5-15(24-22)11-16(12-22)29-21-26-25-20(30-21)17-4-3-13(9-18(17)27)14-6-8-23-19(10-14)28-2/h3-4,6,8-10,15-16,24,27H,5,7,11-12H2,1-2H3/t15?,16-,22+/m0/s1.

What are the key properties of 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol?

5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 424.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxy-4-pyridinyl)-2-[5-[[(1R,3S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 167369190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).