1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H26N4O4S — CID 3214069

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3214069) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3214069
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1CCCN(C)C
• InChI: InChI=1S/C22H26N4O4S/c1-15-17(7-10-28-15)21-23-24-22(26(21)9-4-8-25(2)3)31-14-18(27)16-5-6-19-20(13-16)30-12-11-29-19/h5-7,10,13H,4,8-9,11-12,14H2,1-3H3
• InChIKey: WCOLWIIEKAVBAV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 82.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3214069) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1CCCN(C)C.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is WCOLWIIEKAVBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15-17(7-10-28-15)21-23-24-22(26(21)9-4-8-25(2)3)31-14-18(27)16-5-6-19-20(13-16)30-12-11-29-19/h5-7,10,13H,4,8-9,11-12,14H2,1-3H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 442.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[3-(dimethylamino)propyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3214069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).