N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide

C22H21BrN2O4 — CID 16597692

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 16597692) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide
• PubChem CID: 16597692
• Molecular Formula: C22H21BrN2O4
• Molecular Weight: 457.32 g/mol
• Exact Mass: 456.07
• IUPAC Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide
• SMILES: Cc1ccc(-c2cnc(CCC(=O)Nc3cc4c(cc3Br)OCCO4)o2)cc1C
• InChI: InChI=1S/C22H21BrN2O4/c1-13-3-4-15(9-14(13)2)20-12-24-22(29-20)6-5-21(26)25-17-11-19-18(10-16(17)23)27-7-8-28-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26)
• InChIKey: PYKBFIFFFZOPSY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.32
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?

The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide (CID 16597692) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide.

What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?

The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide is Cc1ccc(-c2cnc(CCC(=O)Nc3cc4c(cc3Br)OCCO4)o2)cc1C.

What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?

The InChIKey is PYKBFIFFFZOPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-13-3-4-15(9-14(13)2)20-12-24-22(29-20)6-5-21(26)25-17-11-19-18(10-16(17)23)27-7-8-28-19/h3-4,9-12H,5-8H2,1-2H3,(H,25,26).

What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide?

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 457.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[5-(3,4-dimethylphenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 16597692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).