4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole

C17H23N5S — CID 155557256

About 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole

4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole (PubChem CID 155557256) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole.

Molecular Properties

• Compound Name: 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
• PubChem CID: 155557256
• Molecular Formula: C17H23N5S
• Molecular Weight: 329.47 g/mol
• Exact Mass: 329.17
• IUPAC Name: 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole
• SMILES: Cc1nnsc1CN1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2
• InChI: InChI=1S/C17H23N5S/c1-13-17(23-20-19-13)12-22-9-14-5-6-16(22)11-21(8-14)10-15-4-2-3-7-18-15/h2-4,7,14,16H,5-6,8-12H2,1H3/t14-,16+/m1/s1
• InChIKey: KTOCZRIQLGQKQH-ZBFHGGJFSA-N
• XLogP: 2.34
• TPSA: 45.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.47
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole?

The IUPAC name of 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole (CID 155557256) is 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole.

What is the SMILES notation for 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole?

The canonical SMILES for 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole is Cc1nnsc1CN1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2.

What is the InChIKey of 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole?

The InChIKey is KTOCZRIQLGQKQH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H23N5S/c1-13-17(23-20-19-13)12-22-9-14-5-6-16(22)11-21(8-14)10-15-4-2-3-7-18-15/h2-4,7,14,16H,5-6,8-12H2,1H3/t14-,16+/m1/s1.

What are the key properties of 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole?

4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole has a molecular weight of 329.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiadiazole is sourced from PubChem (CID 155557256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).