5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

C23H29N5O2S — CID 167369007

About 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 167369007) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
• PubChem CID: 167369007
• Molecular Formula: C23H29N5O2S
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.20
• IUPAC Name: 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
• SMILES: Cc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C4)C(C)C(C)C5C)s3)c(O)c2)n1
• InChI: InChI=1S/C23H29N5O2S/c1-12-7-8-28(27-12)16-5-6-18(21(29)9-16)22-25-26-23(31-22)30-17-10-19-14(3)13(2)15(4)20(11-17)24-19/h5-9,13-15,17,19-20,24,29H,10-11H2,1-4H3
• InChIKey: DWYGVAQDYSYSSG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (CID 167369007) is 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

What is the SMILES notation for 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The canonical SMILES for 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C4)C(C)C(C)C5C)s3)c(O)c2)n1.

What is the InChIKey of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The InChIKey is DWYGVAQDYSYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-12-7-8-28(27-12)16-5-6-18(21(29)9-16)22-25-26-23(31-22)30-17-10-19-14(3)13(2)15(4)20(11-17)24-19/h5-9,13-15,17,19-20,24,29H,10-11H2,1-4H3.

What are the key properties of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 439.59 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 167369007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).