N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide

C22H20ClN5OS — CID 66547635

About N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide

N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide (PubChem CID 66547635) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide
• PubChem CID: 66547635
• Molecular Formula: C22H20ClN5OS
• Molecular Weight: 437.96 g/mol
• Exact Mass: 437.11
• IUPAC Name: N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide
• SMILES: Cc1cc(C)c(-n2c(SCC(=O)Nc3cccnc3Cl)nc3cnccc32)c(C)c1
• InChI: InChI=1S/C22H20ClN5OS/c1-13-9-14(2)20(15(3)10-13)28-18-6-8-24-11-17(18)27-22(28)30-12-19(29)26-16-5-4-7-25-21(16)23/h4-11H,12H2,1-3H3,(H,26,29)
• InChIKey: OEAIFLUAPQKEFC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.96
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide (CID 66547635) is N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide is Cc1cc(C)c(-n2c(SCC(=O)Nc3cccnc3Cl)nc3cnccc32)c(C)c1.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide?

The InChIKey is OEAIFLUAPQKEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-13-9-14(2)20(15(3)10-13)28-18-6-8-24-11-17(18)27-22(28)30-12-19(29)26-16-5-4-7-25-21(16)23/h4-11H,12H2,1-3H3,(H,26,29).

What are the key properties of N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide?

N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide has a molecular weight of 437.96 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[1-(2,4,6-trimethylphenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetamide is sourced from PubChem (CID 66547635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).