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

C27H27ClN6O3S — CID 74982743

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

N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide (PubChem CID 74982743) has the molecular formula C27H27ClN6O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide
• PubChem CID: 74982743
• Molecular Formula: C27H27ClN6O3S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.16
• IUPAC Name: N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1CC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3Cl)nn2)s1
• InChI: InChI=1S/C27H27ClN6O3S/c1-37-22-12-6-3-9-19(22)17-25(36)30-27-34-33-26(38-27)13-7-4-10-20-14-15-23(32-31-20)29-24(35)16-18-8-2-5-11-21(18)28/h2-3,5-6,8-9,11-12,14-15H,4,7,10,13,16-17H2,1H3,(H,29,32,35)(H,30,34,36)
• InChIKey: GSSNLZJGCSBVJW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
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 N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide (CID 74982743) is N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3Cl)nn2)s1.

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

The InChIKey is GSSNLZJGCSBVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-37-22-12-6-3-9-19(22)17-25(36)30-27-34-33-26(38-27)13-7-4-10-20-14-15-23(32-31-20)29-24(35)16-18-8-2-5-11-21(18)28/h2-3,5-6,8-9,11-12,14-15H,4,7,10,13,16-17H2,1H3,(H,29,32,35)(H,30,34,36).

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

N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 551.07 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[6-[[2-(2-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 74982743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).