3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C22H20N4O2S2 — CID 24593000

About 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 24593000) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 24593000
• Molecular Formula: C22H20N4O2S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.10
• IUPAC Name: 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: CCSc1nnc(NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)s1
• InChI: InChI=1S/C22H20N4O2S2/c1-2-29-22-26-25-21(30-22)23-17(27)13-14-18-24-19(15-9-5-3-6-10-15)20(28-18)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,25,27)
• InChIKey: BPBMIFNECACALJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 24593000) is 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)s1.

What is the InChIKey of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is BPBMIFNECACALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-2-29-22-26-25-21(30-22)23-17(27)13-14-18-24-19(15-9-5-3-6-10-15)20(28-18)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,23,25,27).

What are the key properties of 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?

3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 436.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-diphenyl-1,3-oxazol-2-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 24593000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).