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

C27H28N6O4S — CID 74982582

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

2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982582) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 74982582
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: COc1cccc(C(O)C(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
• InChI: InChI=1S/C27H28N6O4S/c1-37-21-12-7-10-19(17-21)25(35)26(36)29-27-33-32-24(38-27)13-6-5-11-20-14-15-22(31-30-20)28-23(34)16-18-8-3-2-4-9-18/h2-4,7-10,12,14-15,17,25,35H,5-6,11,13,16H2,1H3,(H,28,31,34)(H,29,33,36)
• InChIKey: TUIXIDLIEHRRCH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 139.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.76
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-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982582) is 2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

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

The canonical SMILES for 2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1cccc(C(O)C(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.

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

The InChIKey is TUIXIDLIEHRRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-37-21-12-7-10-19(17-21)25(35)26(36)29-27-33-32-24(38-27)13-6-5-11-20-14-15-22(31-30-20)28-23(34)16-18-8-3-2-4-9-18/h2-4,7-10,12,14-15,17,25,35H,5-6,11,13,16H2,1H3,(H,28,31,34)(H,29,33,36).

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

2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 532.63 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-(3-methoxyphenyl)-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).