3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide

C25H38FN5OS — CID 3661704

About 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide (PubChem CID 3661704) has the molecular formula C25H38FN5OS and a molecular weight of 475.68 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
• PubChem CID: 3661704
• Molecular Formula: C25H38FN5OS
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.28
• IUPAC Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
• SMILES: CCCCN(CCC(=O)NCCCN1CCCCC1C)c1nc(Cc2ccc(F)cc2)ns1
• InChI: InChI=1S/C25H38FN5OS/c1-3-4-15-31(25-28-23(29-33-25)19-21-9-11-22(26)12-10-21)18-13-24(32)27-14-7-17-30-16-6-5-8-20(30)2/h9-12,20H,3-8,13-19H2,1-2H3,(H,27,32)
• InChIKey: VQRPTDXHCVTQCJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	4.65
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-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide?

The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide (CID 3661704) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide.

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

The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide is CCCCN(CCC(=O)NCCCN1CCCCC1C)c1nc(Cc2ccc(F)cc2)ns1.

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

The InChIKey is VQRPTDXHCVTQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN5OS/c1-3-4-15-31(25-28-23(29-33-25)19-21-9-11-22(26)12-10-21)18-13-24(32)27-14-7-17-30-16-6-5-8-20(30)2/h9-12,20H,3-8,13-19H2,1-2H3,(H,27,32).

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide has a molecular weight of 475.68 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide is sourced from PubChem (CID 3661704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).