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

C26H24F2N6O3S — CID 74982607

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

2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982607) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 74982607
• Molecular Formula: C26H24F2N6O3S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cc(F)cc(F)c3)s2)nn1
• InChI: InChI=1S/C26H24F2N6O3S/c27-18-13-17(14-19(28)15-18)24(36)25(37)30-26-34-33-23(38-26)9-5-4-8-20-10-11-21(32-31-20)29-22(35)12-16-6-2-1-3-7-16/h1-3,6-7,10-11,13-15,24,36H,4-5,8-9,12H2,(H,29,32,35)(H,30,34,37)
• InChIKey: NERVCIFBNPSTKT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.03
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-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982607) is 2-(3,5-difluorophenyl)-2-hydroxy-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-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cc(F)cc(F)c3)s2)nn1.

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

The InChIKey is NERVCIFBNPSTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O3S/c27-18-13-17(14-19(28)15-18)24(36)25(37)30-26-34-33-23(38-26)9-5-4-8-20-10-11-21(32-31-20)29-22(35)12-16-6-2-1-3-7-16/h1-3,6-7,10-11,13-15,24,36H,4-5,8-9,12H2,(H,29,32,35)(H,30,34,37).

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

2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 538.58 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).