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

C25H25N3O5S — CID 16541994

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

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16541994) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-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-(benzylamino)-1,3-thiazole-4-carboxylate
• PubChem CID: 16541994
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
• SMILES: O=C(OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2)c1csc(NCc2ccccc2)n1
• InChI: InChI=1S/C25H25N3O5S/c29-23(28-10-4-7-20(28)18-8-9-21-22(13-18)32-12-11-31-21)15-33-24(30)19-16-34-25(27-19)26-14-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,16,20H,4,7,10-12,14-15H2,(H,26,27)
• InChIKey: VFEYKXYIFGPEIT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
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-(benzylamino)-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-(benzylamino)-1,3-thiazole-4-carboxylate (CID 16541994) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-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-(benzylamino)-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-(benzylamino)-1,3-thiazole-4-carboxylate is O=C(OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2)c1csc(NCc2ccccc2)n1.

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

The InChIKey is VFEYKXYIFGPEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c29-23(28-10-4-7-20(28)18-8-9-21-22(13-18)32-12-11-31-21)15-33-24(30)19-16-34-25(27-19)26-14-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,16,20H,4,7,10-12,14-15H2,(H,26,27).

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

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 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-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16541994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).