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

C22H24F2N4OS — CID 3936526

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide (PubChem CID 3936526) has the molecular formula C22H24F2N4OS and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
• PubChem CID: 3936526
• Molecular Formula: C22H24F2N4OS
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.16
• IUPAC Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide
• SMILES: CCCCN(CCC(=O)Nc1ccc(F)cc1)c1nc(Cc2ccc(F)cc2)ns1
• InChI: InChI=1S/C22H24F2N4OS/c1-2-3-13-28(14-12-21(29)25-19-10-8-18(24)9-11-19)22-26-20(27-30-22)15-16-4-6-17(23)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,25,29)
• InChIKey: ICWCLRCRZIETBP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide (CID 3936526) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide is CCCCN(CCC(=O)Nc1ccc(F)cc1)c1nc(Cc2ccc(F)cc2)ns1.

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

The InChIKey is ICWCLRCRZIETBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4OS/c1-2-3-13-28(14-12-21(29)25-19-10-8-18(24)9-11-19)22-26-20(27-30-22)15-16-4-6-17(23)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,25,29).

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(4-fluorophenyl)propanamide has a molecular weight of 430.52 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-fluorophenyl)propanamide is sourced from PubChem (CID 3936526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).