3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide

C21H18F2N2O4 — CID 46418733

About 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide

3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide (PubChem CID 46418733) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
• PubChem CID: 46418733
• Molecular Formula: C21H18F2N2O4
• Molecular Weight: 400.38 g/mol
• Exact Mass: 400.12
• IUPAC Name: 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
• SMILES: O=C(CCc1ncc(-c2c(F)cccc2F)o1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18F2N2O4/c22-14-2-1-3-15(23)21(14)18-12-25-20(29-18)7-6-19(26)24-11-13-4-5-16-17(10-13)28-9-8-27-16/h1-5,10,12H,6-9,11H2,(H,24,26)
• InChIKey: ZBUOABWIOQZTKU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.38
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?

The IUPAC name of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide (CID 46418733) is 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide.

What is the SMILES notation for 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?

The canonical SMILES for 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide is O=C(CCc1ncc(-c2c(F)cccc2F)o1)NCc1ccc2c(c1)OCCO2.

What is the InChIKey of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?

The InChIKey is ZBUOABWIOQZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c22-14-2-1-3-15(23)21(14)18-12-25-20(29-18)7-6-19(26)24-11-13-4-5-16-17(10-13)28-9-8-27-16/h1-5,10,12H,6-9,11H2,(H,24,26).

What are the key properties of 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide?

3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide has a molecular weight of 400.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide is sourced from PubChem (CID 46418733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).