2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde

C25H22N6O2S — CID 58094904

About 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde

2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde (PubChem CID 58094904) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
• PubChem CID: 58094904
• Molecular Formula: C25H22N6O2S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.15
• IUPAC Name: 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde
• SMILES: Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1
• InChI: InChI=1S/C25H22N6O2S/c1-16-22(30-13-17(14-32)10-11-19(30)27-16)25-28-21(18-7-3-2-4-8-18)23(34-25)24-26-15-31(29-24)20-9-5-6-12-33-20/h2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3
• InChIKey: HNEFFSAJTLFISI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 87.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

The IUPAC name of 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde (CID 58094904) is 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde.

What is the SMILES notation for 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

The canonical SMILES for 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde is Cc1nc2ccc(C=O)cn2c1-c1nc(-c2ccccc2)c(-c2ncn(C3CCCCO3)n2)s1.

What is the InChIKey of 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

The InChIKey is HNEFFSAJTLFISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-16-22(30-13-17(14-32)10-11-19(30)27-16)25-28-21(18-7-3-2-4-8-18)23(34-25)24-26-15-31(29-24)20-9-5-6-12-33-20/h2-4,7-8,10-11,13-15,20H,5-6,9,12H2,1H3.

What are the key properties of 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde?

2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde has a molecular weight of 470.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[5-[1-(oxan-2-yl)-1,2,4-triazol-3-yl]-4-phenyl-1,3-thiazol-2-yl]imidazo[1,2-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 58094904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).