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

C21H31FN4OS — CID 3428144

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide (PubChem CID 3428144) has the molecular formula C21H31FN4OS and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide
• PubChem CID: 3428144
• Molecular Formula: C21H31FN4OS
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.22
• IUPAC Name: 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide
• SMILES: CCCCN(CCC(=O)NC(C)C(C)C)c1nc(Cc2ccc(F)cc2)ns1
• InChI: InChI=1S/C21H31FN4OS/c1-5-6-12-26(13-11-20(27)23-16(4)15(2)3)21-24-19(25-28-21)14-17-7-9-18(22)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,23,27)
• InChIKey: NDYMDPDTMKAJPM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	4.43
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-(3-methylbutan-2-yl)propanamide?

The IUPAC name of 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide (CID 3428144) is 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide.

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

The canonical SMILES for 3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide is CCCCN(CCC(=O)NC(C)C(C)C)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-methylbutan-2-yl)propanamide?

The InChIKey is NDYMDPDTMKAJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4OS/c1-5-6-12-26(13-11-20(27)23-16(4)15(2)3)21-24-19(25-28-21)14-17-7-9-18(22)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,23,27).

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

3-[butyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3-methylbutan-2-yl)propanamide has a molecular weight of 406.57 g/mol, XLogP of 4.43, 11 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-(3-methylbutan-2-yl)propanamide is sourced from PubChem (CID 3428144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).