2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

C14H14F3N6O2S+ — CID 53294579

About 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53294579) has the molecular formula C14H14F3N6O2S+ and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
• PubChem CID: 53294579
• Molecular Formula: C14H14F3N6O2S+
• Molecular Weight: 387.37 g/mol
• Exact Mass: 387.08
• IUPAC Name: 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
• SMILES: Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2c[n+](N(C)C)no2)c1C#N
• InChI: InChI=1S/C14H13F3N6O2S/c1-8-4-10(14(15,16)17)19-13(9(8)5-18)26-7-11(24)20-12-6-23(21-25-12)22(2)3/h4,6H,7H2,1-3H3/p+1
• InChIKey: ZRXXZPVDIJSBJC-UHFFFAOYSA-O
• XLogP: 1.48
• TPSA: 98.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.37
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The IUPAC name of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (CID 53294579) is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

What is the SMILES notation for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The canonical SMILES for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2c[n+](N(C)C)no2)c1C#N.

What is the InChIKey of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The InChIKey is ZRXXZPVDIJSBJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13F3N6O2S/c1-8-4-10(14(15,16)17)19-13(9(8)5-18)26-7-11(24)20-12-6-23(21-25-12)22(2)3/h4,6H,7H2,1-3H3/p+1.

What are the key properties of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 387.37 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53294579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).