[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

C20H22N2O6S — CID 48702109

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 48702109) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 48702109
• Molecular Formula: C20H22N2O6S
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.12
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
• SMILES: COCc1nc(C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cs1
• InChI: InChI=1S/C20H22N2O6S/c1-25-10-18-21-14(12-29-18)20(24)28-11-19(23)22-6-2-3-15(22)13-4-5-16-17(9-13)27-8-7-26-16/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3
• InChIKey: PVNQFYHXCKAXTM-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 87.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (CID 48702109) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is COCc1nc(C(=O)OCC(=O)N2CCCC2c2ccc3c(c2)OCCO3)cs1.

What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

The InChIKey is PVNQFYHXCKAXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-25-10-18-21-14(12-29-18)20(24)28-11-19(23)22-6-2-3-15(22)13-4-5-16-17(9-13)27-8-7-26-16/h4-5,9,12,15H,2-3,6-8,10-11H2,1H3.

What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 48702109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).