2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

C27H26N5O5S+ — CID 53295671

About 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53295671) has the molecular formula C27H26N5O5S+ and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
• PubChem CID: 53295671
• Molecular Formula: C27H26N5O5S+
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
• SMILES: COCC[n+]1cc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3cccc(OC)c3OC)c2C#N)on1
• InChI: InChI=1S/C27H25N5O5S/c1-34-13-12-32-16-25(37-31-32)30-24(33)17-38-27-21(15-28)20(14-22(29-27)18-8-5-4-6-9-18)19-10-7-11-23(35-2)26(19)36-3/h4-11,14,16H,12-13,17H2,1-3H3/p+1
• InChIKey: QYMPQDNRMSYVLZ-UHFFFAOYSA-O
• XLogP: 3.96
• TPSA: 123.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

The IUPAC name of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53295671) is 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide.

What is the SMILES notation for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

The canonical SMILES for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is COCC[n+]1cc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3cccc(OC)c3OC)c2C#N)on1.

What is the InChIKey of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

The InChIKey is QYMPQDNRMSYVLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N5O5S/c1-34-13-12-32-16-25(37-31-32)30-24(33)17-38-27-21(15-28)20(14-22(29-27)18-8-5-4-6-9-18)19-10-7-11-23(35-2)26(19)36-3/h4-11,14,16H,12-13,17H2,1-3H3/p+1.

What are the key properties of 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide?

2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 532.60 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53295671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).