ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate

C18H22N4O5S — CID 2349054

About ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 2349054) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 2349054
• Molecular Formula: C18H22N4O5S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.13
• IUPAC Name: ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(Cn2nc([C@H]3COc4ccccc4O3)oc2=S)CC1
• InChI: InChI=1S/C18H22N4O5S/c1-2-24-17(23)21-9-7-20(8-10-21)12-22-18(28)27-16(19-22)15-11-25-13-5-3-4-6-14(13)26-15/h3-6,15H,2,7-12H2,1H3/t15-/m1/s1
• InChIKey: LVTMHGPJLFHHMX-OAHLLOKOSA-N
• XLogP: 2.45
• TPSA: 82.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate (CID 2349054) is ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2nc([C@H]3COc4ccccc4O3)oc2=S)CC1.

What is the InChIKey of ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?

The InChIKey is LVTMHGPJLFHHMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-2-24-17(23)21-9-7-20(8-10-21)12-22-18(28)27-16(19-22)15-11-25-13-5-3-4-6-14(13)26-15/h3-6,15H,2,7-12H2,1H3/t15-/m1/s1.

What are the key properties of ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate?

ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2349054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).