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

C38H36N6O4S2 — CID 90183269

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

2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90183269) has the molecular formula C38H36N6O4S2 and a molecular weight of 704.88 g/mol. Its IUPAC name is 2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90183269
• Molecular Formula: C38H36N6O4S2
• Molecular Weight: 704.88 g/mol
• Exact Mass: 704.22
• IUPAC Name: 2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(OCc4ccccc4)cc3)s2)s1
• InChI: InChI=1S/C38H36N6O4S2/c45-33(23-27-15-19-31(20-16-27)47-25-29-9-3-1-4-10-29)39-37-43-41-35(49-37)13-7-8-14-36-42-44-38(50-36)40-34(46)24-28-17-21-32(22-18-28)48-26-30-11-5-2-6-12-30/h1-6,9-12,15-22H,7-8,13-14,23-26H2,(H,39,43,45)(H,40,44,46)
• InChIKey: LSHRRRQNYOELFR-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.88
LogP ≤ 5	7.48
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-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90183269) is 2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(OCc2ccccc2)cc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(OCc4ccccc4)cc3)s2)s1.

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

The InChIKey is LSHRRRQNYOELFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O4S2/c45-33(23-27-15-19-31(20-16-27)47-25-29-9-3-1-4-10-29)39-37-43-41-35(49-37)13-7-8-14-36-42-44-38(50-36)40-34(46)24-28-17-21-32(22-18-28)48-26-30-11-5-2-6-12-30/h1-6,9-12,15-22H,7-8,13-14,23-26H2,(H,39,43,45)(H,40,44,46).

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

2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)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 7.48, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90183269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).