3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C23H25N7OS — CID 97448657

About 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 97448657) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 97448657
• Molecular Formula: C23H25N7OS
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.18
• IUPAC Name: 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CN1CCN(Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccs3)cn12
• InChI: InChI=1S/C23H25N7OS/c1-28-10-11-29(15-18-5-2-3-9-24-18)16-20(28)22-27-26-21-8-7-17(14-30(21)22)23(31)25-13-19-6-4-12-32-19/h2-9,12,14,20H,10-11,13,15-16H2,1H3,(H,25,31)/t20-/m1/s1
• InChIKey: XHNIPJHKZDPRRU-HXUWFJFHSA-N
• XLogP: 2.60
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 97448657) is 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CN1CCN(Cc2ccccn2)C[C@@H]1c1nnc2ccc(C(=O)NCc3cccs3)cn12.

What is the InChIKey of 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is XHNIPJHKZDPRRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N7OS/c1-28-10-11-29(15-18-5-2-3-9-24-18)16-20(28)22-27-26-21-8-7-17(14-30(21)22)23(31)25-13-19-6-4-12-32-19/h2-9,12,14,20H,10-11,13,15-16H2,1H3,(H,25,31)/t20-/m1/s1.

What are the key properties of 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 447.57 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 97448657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).