[3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate

C33H37N7O5S2 — CID 74982548

About [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate

[3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate (PubChem CID 74982548) has the molecular formula C33H37N7O5S2 and a molecular weight of 675.84 g/mol. Its IUPAC name is [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate.

Molecular Properties

• Compound Name: [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate
• PubChem CID: 74982548
• Molecular Formula: C33H37N7O5S2
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.23
• IUPAC Name: [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate
• SMILES: C=C(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC(=O)CCN3CCOCC3)c3ccccc3)s2)s1)c1ccccc1
• InChI: InChI=1S/C33H37N7O5S2/c1-23(24-10-4-2-5-11-24)30(42)34-32-38-36-27(46-32)14-8-9-15-28-37-39-33(47-28)35-31(43)26(25-12-6-3-7-13-25)22-45-29(41)16-17-40-18-20-44-21-19-40/h2-7,10-13,26H,1,8-9,14-22H2,(H,34,38,42)(H,35,39,43)
• InChIKey: FSSDALNTWOIGQN-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 148.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate?

The IUPAC name of [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate (CID 74982548) is [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate.

What is the SMILES notation for [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate?

The canonical SMILES for [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate is C=C(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(COC(=O)CCN3CCOCC3)c3ccccc3)s2)s1)c1ccccc1.

What is the InChIKey of [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate?

The InChIKey is FSSDALNTWOIGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5S2/c1-23(24-10-4-2-5-11-24)30(42)34-32-38-36-27(46-32)14-8-9-15-28-37-39-33(47-28)35-31(43)26(25-12-6-3-7-13-25)22-45-29(41)16-17-40-18-20-44-21-19-40/h2-7,10-13,26H,1,8-9,14-22H2,(H,34,38,42)(H,35,39,43).

What are the key properties of [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate?

[3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate has a molecular weight of 675.84 g/mol, XLogP of 4.59, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-oxo-2-phenyl-3-[[5-[4-[5-(2-phenylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]propyl] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 74982548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).