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

C24H27Cl2FN4OS — CID 3947463

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide (PubChem CID 3947463) has the molecular formula C24H27Cl2FN4OS and a molecular weight of 509.48 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
• PubChem CID: 3947463
• Molecular Formula: C24H27Cl2FN4OS
• Molecular Weight: 509.48 g/mol
• Exact Mass: 508.13
• IUPAC Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide
• SMILES: CCCCN(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2ccc(F)cc2)ns1
• InChI: InChI=1S/C24H27Cl2FN4OS/c1-2-3-13-31(24-29-22(30-33-24)15-17-4-8-20(27)9-5-17)14-11-23(32)28-12-10-18-6-7-19(25)16-21(18)26/h4-9,16H,2-3,10-15H2,1H3,(H,28,32)
• InChIKey: ZMHQTFJTLMZKBV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	5.93
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-[2-(2,4-dichlorophenyl)ethyl]propanamide?

The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide (CID 3947463) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide.

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

The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide is CCCCN(CCC(=O)NCCc1ccc(Cl)cc1Cl)c1nc(Cc2ccc(F)cc2)ns1.

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

The InChIKey is ZMHQTFJTLMZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2FN4OS/c1-2-3-13-31(24-29-22(30-33-24)15-17-4-8-20(27)9-5-17)14-11-23(32)28-12-10-18-6-7-19(25)16-21(18)26/h4-9,16H,2-3,10-15H2,1H3,(H,28,32).

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-[2-(2,4-dichlorophenyl)ethyl]propanamide has a molecular weight of 509.48 g/mol, XLogP of 5.93, 12 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-[2-(2,4-dichlorophenyl)ethyl]propanamide is sourced from PubChem (CID 3947463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).