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

C33H34N4O3S — CID 3906315

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

N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide (PubChem CID 3906315) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
• PubChem CID: 3906315
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide
• SMILES: COc1cccc(Cc2nsc(N(CCC(=O)N(CCc3ccccc3)Cc3ccccc3)Cc3ccco3)n2)c1
• InChI: InChI=1S/C33H34N4O3S/c1-39-29-15-8-14-28(22-29)23-31-34-33(41-35-31)37(25-30-16-9-21-40-30)20-18-32(38)36(24-27-12-6-3-7-13-27)19-17-26-10-4-2-5-11-26/h2-16,21-22H,17-20,23-25H2,1H3
• InChIKey: PUYNXHDNWBESIF-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 71.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide (CID 3906315) is N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide.

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

The canonical SMILES for N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide is COc1cccc(Cc2nsc(N(CCC(=O)N(CCc3ccccc3)Cc3ccccc3)Cc3ccco3)n2)c1.

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

The InChIKey is PUYNXHDNWBESIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-39-29-15-8-14-28(22-29)23-31-34-33(41-35-31)37(25-30-16-9-21-40-30)20-18-32(38)36(24-27-12-6-3-7-13-27)19-17-26-10-4-2-5-11-26/h2-16,21-22H,17-20,23-25H2,1H3.

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

N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide has a molecular weight of 566.73 g/mol, XLogP of 6.40, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[furan-2-ylmethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 3906315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).