[1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate

C30H31ClN6O4S — CID 74982667

About [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate

[1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate (PubChem CID 74982667) has the molecular formula C30H31ClN6O4S and a molecular weight of 607.14 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate
• PubChem CID: 74982667
• Molecular Formula: C30H31ClN6O4S
• Molecular Weight: 607.14 g/mol
• Exact Mass: 606.18
• IUPAC Name: [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate
• SMILES: CCCC(=O)OC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1)c1cccc(Cl)c1
• InChI: InChI=1S/C30H31ClN6O4S/c1-2-9-27(39)41-28(21-12-8-13-22(31)19-21)29(40)33-30-37-36-26(42-30)15-7-6-14-23-16-17-24(35-34-23)32-25(38)18-20-10-4-3-5-11-20/h3-5,8,10-13,16-17,19,28H,2,6-7,9,14-15,18H2,1H3,(H,32,35,38)(H,33,37,40)
• InChIKey: XDXJNDYWOOKCCP-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.14
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
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 [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate?

The IUPAC name of [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate (CID 74982667) is [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate.

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

The canonical SMILES for [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate is CCCC(=O)OC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1)c1cccc(Cl)c1.

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

The InChIKey is XDXJNDYWOOKCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O4S/c1-2-9-27(39)41-28(21-12-8-13-22(31)19-21)29(40)33-30-37-36-26(42-30)15-7-6-14-23-16-17-24(35-34-23)32-25(38)18-20-10-4-3-5-11-20/h3-5,8,10-13,16-17,19,28H,2,6-7,9,14-15,18H2,1H3,(H,32,35,38)(H,33,37,40).

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

[1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate has a molecular weight of 607.14 g/mol, XLogP of 5.75, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate is sourced from PubChem (CID 74982667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).