2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C38H36N6O4S2 — CID 74982588

About 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982588) has the molecular formula C38H36N6O4S2 and a molecular weight of 704.88 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 74982588
• Molecular Formula: C38H36N6O4S2
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.22
• IUPAC Name: 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1ccccc1-c1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(-c5ccccc5OC)c4)s3)s2)c1
• InChI: InChI=1S/C38H36N6O4S2/c1-47-31-17-5-3-15-29(31)27-13-9-11-25(21-27)23-33(45)39-37-43-41-35(49-37)19-7-8-20-36-42-44-38(50-36)40-34(46)24-26-12-10-14-28(22-26)30-16-4-6-18-32(30)48-2/h3-6,9-18,21-22H,7-8,19-20,23-24H2,1-2H3,(H,39,43,45)(H,40,44,46)
• InChIKey: YXBHNSUOCUWGHU-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982588) is 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccccc1-c1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(-c5ccccc5OC)c4)s3)s2)c1.

What is the InChIKey of 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is YXBHNSUOCUWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O4S2/c1-47-31-17-5-3-15-29(31)27-13-9-11-25(21-27)23-33(45)39-37-43-41-35(49-37)19-7-8-20-36-42-44-38(50-36)40-34(46)24-26-12-10-14-28(22-26)30-16-4-6-18-32(30)48-2/h3-6,9-18,21-22H,7-8,19-20,23-24H2,1-2H3,(H,39,43,45)(H,40,44,46).

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

2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 704.88 g/mol, XLogP of 7.67, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxyphenyl)phenyl]-N-[5-[4-[5-[[2-[3-(2-methoxyphenyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).