N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide

C22H24FN5O4S2 — CID 44963129

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (PubChem CID 44963129) has the molecular formula C22H24FN5O4S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
• PubChem CID: 44963129
• Molecular Formula: C22H24FN5O4S2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.13
• IUPAC Name: N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
• SMILES: CCSc1nnc(NC(=O)COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)s1
• InChI: InChI=1S/C22H24FN5O4S2/c1-2-33-22-26-25-21(34-22)24-20(30)14-32-19-13-31-15(11-18(19)29)12-27-7-9-28(10-8-27)17-6-4-3-5-16(17)23/h3-6,11,13H,2,7-10,12,14H2,1H3,(H,24,25,30)
• InChIKey: BCSXVEILSGMHOQ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?

The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide (CID 44963129) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide.

What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?

The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is CCSc1nnc(NC(=O)COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)s1.

What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?

The InChIKey is BCSXVEILSGMHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S2/c1-2-33-22-26-25-21(34-22)24-20(30)14-32-19-13-31-15(11-18(19)29)12-27-7-9-28(10-8-27)17-6-4-3-5-16(17)23/h3-6,11,13H,2,7-10,12,14H2,1H3,(H,24,25,30).

What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide?

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide has a molecular weight of 505.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide is sourced from PubChem (CID 44963129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).