2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide

C26H24Cl2N6O3S — CID 74982676

About 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide

2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide (PubChem CID 74982676) has the molecular formula C26H24Cl2N6O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide
• PubChem CID: 74982676
• Molecular Formula: C26H24Cl2N6O3S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.10
• IUPAC Name: 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide
• SMILES: O=C(Cc1cccc(Cl)c1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1
• InChI: InChI=1S/C26H24Cl2N6O3S/c27-18-7-3-5-16(13-18)14-22(35)29-21-12-11-20(31-32-21)9-1-2-10-23-33-34-26(38-23)30-25(37)24(36)17-6-4-8-19(28)15-17/h3-8,11-13,15,24,36H,1-2,9-10,14H2,(H,29,32,35)(H,30,34,37)
• InChIKey: VKTYQASTVMREPG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide?

The IUPAC name of 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide (CID 74982676) is 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide?

The canonical SMILES for 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide is O=C(Cc1cccc(Cl)c1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1.

What is the InChIKey of 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide?

The InChIKey is VKTYQASTVMREPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3S/c27-18-7-3-5-16(13-18)14-22(35)29-21-12-11-20(31-32-21)9-1-2-10-23-33-34-26(38-23)30-25(37)24(36)17-6-4-8-19(28)15-17/h3-8,11-13,15,24,36H,1-2,9-10,14H2,(H,29,32,35)(H,30,34,37).

What are the key properties of 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide?

2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide has a molecular weight of 571.49 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 74982676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).