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

C22H20BrClN2O4 — CID 55890342

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

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 55890342) has the molecular formula C22H20BrClN2O4 and a molecular weight of 491.77 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide
• PubChem CID: 55890342
• Molecular Formula: C22H20BrClN2O4
• Molecular Weight: 491.77 g/mol
• Exact Mass: 490.03
• IUPAC Name: N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide
• SMILES: CC(NC(=O)CCc1ncc(-c2ccccc2Cl)o1)c1cc2c(cc1Br)OCCO2
• InChI: InChI=1S/C22H20BrClN2O4/c1-13(15-10-18-19(11-16(15)23)29-9-8-28-18)26-21(27)6-7-22-25-12-20(30-22)14-4-2-3-5-17(14)24/h2-5,10-13H,6-9H2,1H3,(H,26,27)
• InChIKey: SRZHTFGIPHYCOO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.77
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide (CID 55890342) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide.

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

The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide is CC(NC(=O)CCc1ncc(-c2ccccc2Cl)o1)c1cc2c(cc1Br)OCCO2.

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

The InChIKey is SRZHTFGIPHYCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O4/c1-13(15-10-18-19(11-16(15)23)29-9-8-28-18)26-21(27)6-7-22-25-12-20(30-22)14-4-2-3-5-17(14)24/h2-5,10-13H,6-9H2,1H3,(H,26,27).

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

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 491.77 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 55890342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).