N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide

C25H35FN4O6S — CID 129309942

About N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide (PubChem CID 129309942) has the molecular formula C25H35FN4O6S and a molecular weight of 538.64 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide
• PubChem CID: 129309942
• Molecular Formula: C25H35FN4O6S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide
• SMILES: CC(C)c1noc(N2CCC(OCCOc3ccc(CC(=O)N(C)C4CCS(=O)(=O)C4)c(F)c3)CC2)n1
• InChI: InChI=1S/C25H35FN4O6S/c1-17(2)24-27-25(36-28-24)30-9-6-20(7-10-30)34-11-12-35-21-5-4-18(22(26)15-21)14-23(31)29(3)19-8-13-37(32,33)16-19/h4-5,15,17,19-20H,6-14,16H2,1-3H3
• InChIKey: KROSURCFGOGYPX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 115.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide (CID 129309942) is N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide is CC(C)c1noc(N2CCC(OCCOc3ccc(CC(=O)N(C)C4CCS(=O)(=O)C4)c(F)c3)CC2)n1.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide?

The InChIKey is KROSURCFGOGYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O6S/c1-17(2)24-27-25(36-28-24)30-9-6-20(7-10-30)34-11-12-35-21-5-4-18(22(26)15-21)14-23(31)29(3)19-8-13-37(32,33)16-19/h4-5,15,17,19-20H,6-14,16H2,1-3H3.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide?

N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide has a molecular weight of 538.64 g/mol, XLogP of 2.58, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-2-[2-fluoro-4-[2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxyethoxy]phenyl]-N-methylacetamide is sourced from PubChem (CID 129309942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).