N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide

C27H28ClN7O3S — CID 74982658

About N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide

N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide (PubChem CID 74982658) has the molecular formula C27H28ClN7O3S and a molecular weight of 566.09 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide
• PubChem CID: 74982658
• Molecular Formula: C27H28ClN7O3S
• Molecular Weight: 566.09 g/mol
• Exact Mass: 565.17
• IUPAC Name: N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide
• SMILES: NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C(O)c4cccc(Cl)c4)nn3)s2)c1
• InChI: InChI=1S/C27H28ClN7O3S/c28-20-8-4-7-19(15-20)25(37)26(38)30-22-12-11-21(32-33-22)9-1-2-10-24-34-35-27(39-24)31-23(36)14-17-5-3-6-18(13-17)16-29/h3-8,11-13,15,25,37H,1-2,9-10,14,16,29H2,(H,30,33,38)(H,31,35,36)
• InChIKey: GYBOTLHFHNQCHS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 156.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.09
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
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 N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide?

The IUPAC name of N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide (CID 74982658) is N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide.

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

The canonical SMILES for N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide is NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)C(O)c4cccc(Cl)c4)nn3)s2)c1.

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

The InChIKey is GYBOTLHFHNQCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O3S/c28-20-8-4-7-19(15-20)25(37)26(38)30-22-12-11-21(32-33-22)9-1-2-10-24-34-35-27(39-24)31-23(36)14-17-5-3-6-18(13-17)16-29/h3-8,11-13,15,25,37H,1-2,9-10,14,16,29H2,(H,30,33,38)(H,31,35,36).

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

N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide has a molecular weight of 566.09 g/mol, XLogP of 3.86, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 74982658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).