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

C27H30N6O3S — CID 142294973

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

2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 142294973) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 142294973
• Molecular Formula: C27H30N6O3S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1cc(CC(=O)Nc2nnc(CCCCc3ccc(NCCc4ccccc4)nn3)s2)ccc1O
• InChI: InChI=1S/C27H30N6O3S/c1-36-23-17-20(11-13-22(23)34)18-25(35)29-27-33-32-26(37-27)10-6-5-9-21-12-14-24(31-30-21)28-16-15-19-7-3-2-4-8-19/h2-4,7-8,11-14,17,34H,5-6,9-10,15-16,18H2,1H3,(H,28,31)(H,29,33,35)
• InChIKey: NQEPKMQHHBKKMU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.44
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-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 142294973) is 2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1cc(CC(=O)Nc2nnc(CCCCc3ccc(NCCc4ccccc4)nn3)s2)ccc1O.

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

The InChIKey is NQEPKMQHHBKKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-36-23-17-20(11-13-22(23)34)18-25(35)29-27-33-32-26(37-27)10-6-5-9-21-12-14-24(31-30-21)28-16-15-19-7-3-2-4-8-19/h2-4,7-8,11-14,17,34H,5-6,9-10,15-16,18H2,1H3,(H,28,31)(H,29,33,35).

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

2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 518.64 g/mol, XLogP of 4.44, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxy-3-methoxyphenyl)-N-[5-[4-[6-(2-phenylethylamino)pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 142294973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).