1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol

C21H22N6OS — CID 133463715

About 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol

1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 133463715) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol
• PubChem CID: 133463715
• Molecular Formula: C21H22N6OS
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.16
• IUPAC Name: 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol
• SMILES: OC1CCN(Cc2ccccc2CNc2nn3cc(-c4cccnc4)nc3s2)C1
• InChI: InChI=1S/C21H22N6OS/c28-18-7-9-26(13-18)12-17-5-2-1-4-15(17)11-23-20-25-27-14-19(24-21(27)29-20)16-6-3-8-22-10-16/h1-6,8,10,14,18,28H,7,9,11-13H2,(H,23,25)
• InChIKey: SCZAERBVMZOTEY-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol?

The IUPAC name of 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol (CID 133463715) is 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol is OC1CCN(Cc2ccccc2CNc2nn3cc(-c4cccnc4)nc3s2)C1.

What is the InChIKey of 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol?

The InChIKey is SCZAERBVMZOTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c28-18-7-9-26(13-18)12-17-5-2-1-4-15(17)11-23-20-25-27-14-19(24-21(27)29-20)16-6-3-8-22-10-16/h1-6,8,10,14,18,28H,7,9,11-13H2,(H,23,25).

What are the key properties of 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol?

1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 406.52 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 133463715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).