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

C25H26N6O3S2 — CID 127050281

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

N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 127050281) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 127050281
• Molecular Formula: C25H26N6O3S2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: COc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1
• InChI: InChI=1S/C25H26N6O3S2/c1-34-19-13-11-18(12-14-19)16-21(33)27-25-31-29-23(36-25)10-6-5-9-22-28-30-24(35-22)26-20(32)15-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,26,30,32)(H,27,31,33)
• InChIKey: JZZFWYPANRHLSY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 127050281) is N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is COc1ccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)cc1.

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

The InChIKey is JZZFWYPANRHLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-34-19-13-11-18(12-14-19)16-21(33)27-25-31-29-23(36-25)10-6-5-9-22-28-30-24(35-22)26-20(32)15-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10,15-16H2,1H3,(H,26,30,32)(H,27,31,33).

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

N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 522.66 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[5-[[2-(4-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 127050281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).