2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C₂₆H₂₆ClN₅O₂S₂ — CID 159819478

About 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 159819478) has the molecular formula C₂₆H₂₆ClN₅O₂S₂ and a molecular weight of 540.11 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 159819478
• Molecular Formula: C₂₆H₂₆ClN₅O₂S₂
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1ccccc1CC(=O)Cc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3Cl)s2)s1
• InChI: InChI=1S/C26H26ClN5O2S2/c1-17-8-2-3-9-18(17)14-20(33)16-25-31-29-23(35-25)12-6-7-13-24-30-32-26(36-24)28-22(34)15-19-10-4-5-11-21(19)27/h2-5,8-11H,6-7,12-16H2,1H3,(H,28,32,34)
• InChIKey: OLXTXCRSFUPLFM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 159819478) is 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccccc1CC(=O)Cc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3Cl)s2)s1.

What is the InChIKey of 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is OLXTXCRSFUPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2S2/c1-17-8-2-3-9-18(17)14-20(33)16-25-31-29-23(35-25)12-6-7-13-24-30-32-26(36-24)28-22(34)15-19-10-4-5-11-21(19)27/h2-5,8-11H,6-7,12-16H2,1H3,(H,28,32,34).

What are the key properties of 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 540.11 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-[5-[4-[5-[3-(2-methylphenyl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 159819478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159819478 — identifiers, structure, computed properties (public domain)

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