1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

C20H19N7OS — CID 52900201

About 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 52900201) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 52900201
• Molecular Formula: C20H19N7OS
• Molecular Weight: 405.49 g/mol
• Exact Mass: 405.14
• IUPAC Name: 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
• SMILES: O=C(Nc1nccs1)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
• InChI: InChI=1S/C20H19N7OS/c28-19(22-20-21-10-13-29-20)15-8-11-26(12-9-15)17-7-6-16-23-24-18(27(16)25-17)14-4-2-1-3-5-14/h1-7,10,13,15H,8-9,11-12H2,(H,21,22,28)
• InChIKey: XTXVBGCADIEZOD-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 52900201) is 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nccs1)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.

What is the InChIKey of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is XTXVBGCADIEZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c28-19(22-20-21-10-13-29-20)15-8-11-26(12-9-15)17-7-6-16-23-24-18(27(16)25-17)14-4-2-1-3-5-14/h1-7,10,13,15H,8-9,11-12H2,(H,21,22,28).

What are the key properties of 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?

1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 52900201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).