3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one

C18H21N3O5S — CID 127393117

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 127393117) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 127393117
• Molecular Formula: C18H21N3O5S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.12
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1nc(C2CCCN2C(=O)CCS(=O)c2ccc3c(c2)OCCO3)no1
• InChI: InChI=1S/C18H21N3O5S/c1-12-19-18(20-26-12)14-3-2-7-21(14)17(22)6-10-27(23)13-4-5-15-16(11-13)25-9-8-24-15/h4-5,11,14H,2-3,6-10H2,1H3
• InChIKey: AWVGJGPLJLNYPF-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 94.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 127393117) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one is Cc1nc(C2CCCN2C(=O)CCS(=O)c2ccc3c(c2)OCCO3)no1.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is AWVGJGPLJLNYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-12-19-18(20-26-12)14-3-2-7-21(14)17(22)6-10-27(23)13-4-5-15-16(11-13)25-9-8-24-15/h4-5,11,14H,2-3,6-10H2,1H3.

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one?

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 391.45 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 127393117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).