ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide

C25H27FN6O2S — CID 142181099

About ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide

ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide (PubChem CID 142181099) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide.

Molecular Properties

• Compound Name: ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide
• PubChem CID: 142181099
• Molecular Formula: C25H27FN6O2S
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.19
• IUPAC Name: ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide
• SMILES: CC.CC(C)(CF)C(=O)Nc1cccc(NSc2cccc(-c3noc(-c4cnccn4)n3)c2)c1
• InChI: InChI=1S/C23H21FN6O2S.C2H6/c1-23(2,14-24)22(31)27-16-6-4-7-17(12-16)30-33-18-8-3-5-15(11-18)20-28-21(32-29-20)19-13-25-9-10-26-19;1-2/h3-13,30H,14H2,1-2H3,(H,27,31);1-2H3
• InChIKey: KYIVVHHBNDXSPB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide?

The IUPAC name of ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide (CID 142181099) is ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide.

What is the SMILES notation for ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide?

The canonical SMILES for ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide is CC.CC(C)(CF)C(=O)Nc1cccc(NSc2cccc(-c3noc(-c4cnccn4)n3)c2)c1.

What is the InChIKey of ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide?

The InChIKey is KYIVVHHBNDXSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S.C2H6/c1-23(2,14-24)22(31)27-16-6-4-7-17(12-16)30-33-18-8-3-5-15(11-18)20-28-21(32-29-20)19-13-25-9-10-26-19;1-2/h3-13,30H,14H2,1-2H3,(H,27,31);1-2H3.

What are the key properties of ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide?

ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide has a molecular weight of 494.60 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-fluoro-2,2-dimethyl-N-[3-[[3-(5-pyrazin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfanylamino]phenyl]propanamide is sourced from PubChem (CID 142181099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).