[2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate

C26H26N6O4S3 — CID 123347747

About [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate

[2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate (PubChem CID 123347747) has the molecular formula C26H26N6O4S3 and a molecular weight of 582.73 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate.

Molecular Properties

• Compound Name: [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate
• PubChem CID: 123347747
• Molecular Formula: C26H26N6O4S3
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.12
• IUPAC Name: [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate
• SMILES: CC(=O)OC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1)c1ccccc1
• InChI: InChI=1S/C26H26N6O4S3/c1-17(33)36-23(19-10-6-3-7-11-19)24(35)28-26-32-30-22(39-26)13-15-37-14-12-21-29-31-25(38-21)27-20(34)16-18-8-4-2-5-9-18/h2-11,23H,12-16H2,1H3,(H,27,31,34)(H,28,32,35)
• InChIKey: CWVXOMJFBJSBHV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate?

The IUPAC name of [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate (CID 123347747) is [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate.

What is the SMILES notation for [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate?

The canonical SMILES for [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate is CC(=O)OC(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1)c1ccccc1.

What is the InChIKey of [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate?

The InChIKey is CWVXOMJFBJSBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S3/c1-17(33)36-23(19-10-6-3-7-11-19)24(35)28-26-32-30-22(39-26)13-15-37-14-12-21-29-31-25(38-21)27-20(34)16-18-8-4-2-5-9-18/h2-11,23H,12-16H2,1H3,(H,27,31,34)(H,28,32,35).

What are the key properties of [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate?

[2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate has a molecular weight of 582.73 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-1-phenyl-2-[[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] acetate is sourced from PubChem (CID 123347747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).