5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione

C19H20N4O3S — CID 4081515

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 4081515) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
• PubChem CID: 4081515
• Molecular Formula: C19H20N4O3S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.13
• IUPAC Name: 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
• SMILES: CCN(Cc1ccncc1)Cn1nc(C2COc3ccccc3O2)oc1=S
• InChI: InChI=1S/C19H20N4O3S/c1-2-22(11-14-7-9-20-10-8-14)13-23-19(27)26-18(21-23)17-12-24-15-5-3-4-6-16(15)25-17/h3-10,17H,2,11-13H2,1H3
• InChIKey: MKZHUAAGFYSUAB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 65.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?

The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione (CID 4081515) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione.

What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?

The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione is CCN(Cc1ccncc1)Cn1nc(C2COc3ccccc3O2)oc1=S.

What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?

The InChIKey is MKZHUAAGFYSUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-22(11-14-7-9-20-10-8-14)13-23-19(27)26-18(21-23)17-12-24-15-5-3-4-6-16(15)25-17/h3-10,17H,2,11-13H2,1H3.

What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione?

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 384.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 4081515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).