2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone

C23H26N4O4S — CID 26036038

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone (PubChem CID 26036038) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 26036038
• Molecular Formula: C23H26N4O4S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.17
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone
• SMILES: CCn1c(-c2ccco2)nn(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1=S
• InChI: InChI=1S/C23H26N4O4S/c1-2-26-22(19-4-3-11-29-19)24-27(23(26)32)15-25-9-7-16(8-10-25)21(28)17-5-6-18-20(14-17)31-13-12-30-18/h3-6,11,14,16H,2,7-10,12-13,15H2,1H3
• InChIKey: SAMWSRLLWRYUNU-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 74.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	4.02
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 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone (CID 26036038) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone is CCn1c(-c2ccco2)nn(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1=S.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone?

The InChIKey is SAMWSRLLWRYUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-2-26-22(19-4-3-11-29-19)24-27(23(26)32)15-25-9-7-16(8-10-25)21(28)17-5-6-18-20(14-17)31-13-12-30-18/h3-6,11,14,16H,2,7-10,12-13,15H2,1H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 454.55 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 26036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).