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

C26H25ClN6O3S — CID 74982621

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

2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (PubChem CID 74982621) has the molecular formula C26H25ClN6O3S and a molecular weight of 537.05 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
• PubChem CID: 74982621
• Molecular Formula: C26H25ClN6O3S
• Molecular Weight: 537.05 g/mol
• Exact Mass: 536.14
• IUPAC Name: 2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
• SMILES: O=C(Cc1ccccc1)Nc1nnc(CCCCc2ccc(NC(=O)C(O)c3cccc(Cl)c3)nn2)s1
• InChI: InChI=1S/C26H25ClN6O3S/c27-19-10-6-9-18(16-19)24(35)25(36)28-21-14-13-20(30-31-21)11-4-5-12-23-32-33-26(37-23)29-22(34)15-17-7-2-1-3-8-17/h1-3,6-10,13-14,16,24,35H,4-5,11-12,15H2,(H,28,31,36)(H,29,33,34)
• InChIKey: BVRYEQMXCQXDRQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.05
LogP ≤ 5	4.40
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-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (CID 74982621) is 2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

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

The canonical SMILES for 2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is O=C(Cc1ccccc1)Nc1nnc(CCCCc2ccc(NC(=O)C(O)c3cccc(Cl)c3)nn2)s1.

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

The InChIKey is BVRYEQMXCQXDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3S/c27-19-10-6-9-18(16-19)24(35)25(36)28-21-14-13-20(30-31-21)11-4-5-12-23-32-33-26(37-23)29-22(34)15-17-7-2-1-3-8-17/h1-3,6-10,13-14,16,24,35H,4-5,11-12,15H2,(H,28,31,36)(H,29,33,34).

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

2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide has a molecular weight of 537.05 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 74982621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).