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

C27H27ClN6O4S — CID 74982687

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

2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982687) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 74982687
• Molecular Formula: C27H27ClN6O4S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.15
• IUPAC Name: 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C(O)c4cccc(Cl)c4)s3)nn2)c1
• InChI: InChI=1S/C27H27ClN6O4S/c1-38-21-10-4-6-17(14-21)15-23(35)29-22-13-12-20(31-32-22)9-2-3-11-24-33-34-27(39-24)30-26(37)25(36)18-7-5-8-19(28)16-18/h4-8,10,12-14,16,25,36H,2-3,9,11,15H2,1H3,(H,29,32,35)(H,30,34,37)
• InChIKey: FLMYUBIYQAXHGU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 139.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
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 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982687) is 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)C(O)c4cccc(Cl)c4)s3)nn2)c1.

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

The InChIKey is FLMYUBIYQAXHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-38-21-10-4-6-17(14-21)15-23(35)29-22-13-12-20(31-32-22)9-2-3-11-24-33-34-27(39-24)30-26(37)25(36)18-7-5-8-19(28)16-18/h4-8,10,12-14,16,25,36H,2-3,9,11,15H2,1H3,(H,29,32,35)(H,30,34,37).

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

2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 567.07 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).