3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

C25H29FN4O2S — CID 3649113

About 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (PubChem CID 3649113) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• PubChem CID: 3649113
• Molecular Formula: C25H29FN4O2S
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.20
• IUPAC Name: 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
• SMILES: CC1CCCCN1CCCNC(=O)c1cccc(Oc2nc(Cc3ccc(F)cc3)ns2)c1
• InChI: InChI=1S/C25H29FN4O2S/c1-18-6-2-3-14-30(18)15-5-13-27-24(31)20-7-4-8-22(17-20)32-25-28-23(29-33-25)16-19-9-11-21(26)12-10-19/h4,7-12,17-18H,2-3,5-6,13-16H2,1H3,(H,27,31)
• InChIKey: RIWMIEREVXSLQU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide (CID 3649113) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide.

What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is CC1CCCCN1CCCNC(=O)c1cccc(Oc2nc(Cc3ccc(F)cc3)ns2)c1.

What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

The InChIKey is RIWMIEREVXSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-18-6-2-3-14-30(18)15-5-13-27-24(31)20-7-4-8-22(17-20)32-25-28-23(29-33-25)16-19-9-11-21(26)12-10-19/h4,7-12,17-18H,2-3,5-6,13-16H2,1H3,(H,27,31).

What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide?

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide has a molecular weight of 468.60 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide is sourced from PubChem (CID 3649113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).