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

C34H34N4OS — CID 4002652

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

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide (PubChem CID 4002652) has the molecular formula C34H34N4OS and a molecular weight of 546.74 g/mol. Its IUPAC name is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
• PubChem CID: 4002652
• Molecular Formula: C34H34N4OS
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.25
• IUPAC Name: 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide
• SMILES: O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H34N4OS/c39-33(35-23-21-31(29-17-9-3-10-18-29)30-19-11-4-12-20-30)22-24-38(26-28-15-7-2-8-16-28)34-36-32(37-40-34)25-27-13-5-1-6-14-27/h1-20,31H,21-26H2,(H,35,39)
• InChIKey: PLKOWZBCZWJNRD-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide (CID 4002652) is 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide.

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

The canonical SMILES for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide is O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)NCCC(c1ccccc1)c1ccccc1.

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

The InChIKey is PLKOWZBCZWJNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4OS/c39-33(35-23-21-31(29-17-9-3-10-18-29)30-19-11-4-12-20-30)22-24-38(26-28-15-7-2-8-16-28)34-36-32(37-40-34)25-27-13-5-1-6-14-27/h1-20,31H,21-26H2,(H,35,39).

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

3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide has a molecular weight of 546.74 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-N-(3,3-diphenylpropyl)propanamide is sourced from PubChem (CID 4002652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).