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

C25H32N4O2S — CID 4209267

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

3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide (PubChem CID 4209267) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
• PubChem CID: 4209267
• Molecular Formula: C25H32N4O2S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.22
• IUPAC Name: 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
• SMILES: CCCCN(CCC(=O)NCCc1ccccc1)c1nc(Cc2cccc(OC)c2)ns1
• InChI: InChI=1S/C25H32N4O2S/c1-3-4-16-29(17-14-24(30)26-15-13-20-9-6-5-7-10-20)25-27-23(28-32-25)19-21-11-8-12-22(18-21)31-2/h5-12,18H,3-4,13-17,19H2,1-2H3,(H,26,30)
• InChIKey: CCUALNKYRFKWFJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide (CID 4209267) is 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide is CCCCN(CCC(=O)NCCc1ccccc1)c1nc(Cc2cccc(OC)c2)ns1.

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

The InChIKey is CCUALNKYRFKWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-3-4-16-29(17-14-24(30)26-15-13-20-9-6-5-7-10-20)25-27-23(28-32-25)19-21-11-8-12-22(18-21)31-2/h5-12,18H,3-4,13-17,19H2,1-2H3,(H,26,30).

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

3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide has a molecular weight of 452.62 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 4209267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).