N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide

C27H27ClN6O3S — CID 74982688

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

N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide (PubChem CID 74982688) has the molecular formula C27H27ClN6O3S and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide
• PubChem CID: 74982688
• Molecular Formula: C27H27ClN6O3S
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.16
• IUPAC Name: N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide
• SMILES: CC(C(=O)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1)c1ccccc1
• InChI: InChI=1S/C27H27ClN6O3S/c1-17(18-8-3-2-4-9-18)25(36)29-22-15-14-21(31-32-22)12-5-6-13-23-33-34-27(38-23)30-26(37)24(35)19-10-7-11-20(28)16-19/h2-4,7-11,14-17,24,35H,5-6,12-13H2,1H3,(H,29,32,36)(H,30,34,37)
• InChIKey: XPVQCWSDCWUYFE-UHFFFAOYSA-N
• XLogP: 4.96
• 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	551.07
LogP ≤ 5	4.96
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 N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide?

The IUPAC name of N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide (CID 74982688) is N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide.

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

The canonical SMILES for N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide is CC(C(=O)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1)c1ccccc1.

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

The InChIKey is XPVQCWSDCWUYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3S/c1-17(18-8-3-2-4-9-18)25(36)29-22-15-14-21(31-32-22)12-5-6-13-23-33-34-27(38-23)30-26(37)24(35)19-10-7-11-20(28)16-19/h2-4,7-11,14-17,24,35H,5-6,12-13H2,1H3,(H,29,32,36)(H,30,34,37).

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

N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide has a molecular weight of 551.07 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylpropanamide is sourced from PubChem (CID 74982688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).