2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide

C20H20F3N5O2S — CID 55834896

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 55834896) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide
• PubChem CID: 55834896
• Molecular Formula: C20H20F3N5O2S
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.13
• IUPAC Name: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide
• SMILES: Cc1noc(C)c1CSc1ncccc1C(=O)NCCNc1ncccc1C(F)(F)F
• InChI: InChI=1S/C20H20F3N5O2S/c1-12-15(13(2)30-28-12)11-31-19-14(5-3-8-27-19)18(29)26-10-9-25-17-16(20(21,22)23)6-4-7-24-17/h3-8H,9-11H2,1-2H3,(H,24,25)(H,26,29)
• InChIKey: SOMRVZAIPNGJMB-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide (CID 55834896) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide is Cc1noc(C)c1CSc1ncccc1C(=O)NCCNc1ncccc1C(F)(F)F.

What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide?

The InChIKey is SOMRVZAIPNGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-12-15(13(2)30-28-12)11-31-19-14(5-3-8-27-19)18(29)26-10-9-25-17-16(20(21,22)23)6-4-7-24-17/h3-8H,9-11H2,1-2H3,(H,24,25)(H,26,29).

What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide?

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 55834896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).