5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

C22H27N5O2S — CID 167368902

About 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 167368902) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
• PubChem CID: 167368902
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
• SMILES: Cc1ccn(-c2ccc(-c3nnc(OC4CC5C(C)CC(C)(C4)N5C)s3)c(O)c2)n1
• InChI: InChI=1S/C22H27N5O2S/c1-13-11-22(3)12-16(10-18(13)26(22)4)29-21-24-23-20(30-21)17-6-5-15(9-19(17)28)27-8-7-14(2)25-27/h5-9,13,16,18,28H,10-12H2,1-4H3
• InChIKey: OFOXTJDPDWHCRB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (CID 167368902) is 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

What is the SMILES notation for 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The canonical SMILES for 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5C(C)CC(C)(C4)N5C)s3)c(O)c2)n1.

What is the InChIKey of 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The InChIKey is OFOXTJDPDWHCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-13-11-22(3)12-16(10-18(13)26(22)4)29-21-24-23-20(30-21)17-6-5-15(9-19(17)28)27-8-7-14(2)25-27/h5-9,13,16,18,28H,10-12H2,1-4H3.

What are the key properties of 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 425.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylpyrazol-1-yl)-2-[5-[(1,6,8-trimethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 167368902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).