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

C33H36ClN7O5S — CID 74982631

IUPAC[1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] 3-morpholin-4-ylpropanoate
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)CCN3CCOCC3)c3cccc(Cl)c3)s2)nn1
InChIInChI=1S/C33H36ClN7O5S/c34-25-10-6-9-24(22-25)31(46-30(43)15-16-41-17-19-45-20-18-41)32(44)36-33-40-39-29(47-33)12-5-4-11-26-13-14-27(38-37-26)35-28(42)21-23-7-2-1-3-8-23/h1-3,6-10,13-14,22,31H,4-5,11-12,15-21H2,(H,35,38,42)(H,36,40,44)
InChIKeyAIIZCODOYXZUAY-UHFFFAOYSA-N
MW678.22 g/mol
LogP4.67
Rot. Bonds15

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] 3-morpholin-4-ylpropanoate

[1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] 3-morpholin-4-ylpropanoate (PubChem CID 74982631) has the molecular formula C33H36ClN7O5S and a molecular weight of 678.22 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] 3-morpholin-4-ylpropanoate.

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] 3-morpholin-4-ylpropanoate
PubChem CID74982631
Molecular FormulaC33H36ClN7O5S
Molecular Weight678.22 g/mol
Exact Mass677.22
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] 3-morpholin-4-ylpropanoate
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)CCN3CCOCC3)c3cccc(Cl)c3)s2)nn1
InChIInChI=1S/C33H36ClN7O5S/c34-25-10-6-9-24(22-25)31(46-30(43)15-16-41-17-19-45-20-18-41)32(44)36-33-40-39-29(47-33)12-5-4-11-26-13-14-27(38-37-26)35-28(42)21-23-7-2-1-3-8-23/h1-3,6-10,13-14,22,31H,4-5,11-12,15-21H2,(H,35,38,42)(H,36,40,44)
InChIKeyAIIZCODOYXZUAY-UHFFFAOYSA-N
XLogP4.67
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.22
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] 3-morpholin-4-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 3-morpholin-4-ylpropanoate?
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] 3-morpholin-4-ylpropanoate (CID 74982631) 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] 3-morpholin-4-ylpropanoate.
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] 3-morpholin-4-ylpropanoate?
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] 3-morpholin-4-ylpropanoate is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)CCN3CCOCC3)c3cccc(Cl)c3)s2)nn1.
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] 3-morpholin-4-ylpropanoate?
The InChIKey is AIIZCODOYXZUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O5S/c34-25-10-6-9-24(22-25)31(46-30(43)15-16-41-17-19-45-20-18-41)32(44)36-33-40-39-29(47-33)12-5-4-11-26-13-14-27(38-37-26)35-28(42)21-23-7-2-1-3-8-23/h1-3,6-10,13-14,22,31H,4-5,11-12,15-21H2,(H,35,38,42)(H,36,40,44).
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] 3-morpholin-4-ylpropanoate?
[1-(3-chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] 3-morpholin-4-ylpropanoate has a molecular weight of 678.22 g/mol, XLogP of 4.67, 15 rotatable bonds, 2 hydrogen bond donors, and 11 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] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 74982631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).