2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide

C33H31FN4OS — CID 3892734

About 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide (PubChem CID 3892734) has the molecular formula C33H31FN4OS and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
• PubChem CID: 3892734
• Molecular Formula: C33H31FN4OS
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide
• SMILES: O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H31FN4OS/c34-29-18-16-25(17-19-29)22-31-36-33(40-37-31)38(23-26-10-4-1-5-11-26)24-32(39)35-21-20-30(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,30H,20-24H2,(H,35,39)
• InChIKey: KIUDDPXZYRRJEX-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide (CID 3892734) is 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide.

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

The canonical SMILES for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide is O=C(CN(Cc1ccccc1)c1nc(Cc2ccc(F)cc2)ns1)NCCC(c1ccccc1)c1ccccc1.

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

The InChIKey is KIUDDPXZYRRJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4OS/c34-29-18-16-25(17-19-29)22-31-36-33(40-37-31)38(23-26-10-4-1-5-11-26)24-32(39)35-21-20-30(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,30H,20-24H2,(H,35,39).

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

2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide has a molecular weight of 550.70 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(3,3-diphenylpropyl)acetamide is sourced from PubChem (CID 3892734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).