N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H22N2O4 — CID 1362957

About N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1362957) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 1362957
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1
• InChI: InChI=1S/C25H22N2O4/c1-3-16-5-8-21-20(12-16)27-25(31-21)18-6-4-15(2)19(13-18)26-24(28)17-7-9-22-23(14-17)30-11-10-29-22/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,28)
• InChIKey: BYCOCRNKDMYREK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1362957) is N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1.

What is the InChIKey of N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is BYCOCRNKDMYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-16-5-8-21-20(12-16)27-25(31-21)18-6-4-15(2)19(13-18)26-24(28)17-7-9-22-23(14-17)30-11-10-29-22/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,28).

What are the key properties of N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1362957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).