5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

C24H19N3O5 — CID 16958074

About 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 16958074) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 16958074
• Molecular Formula: C24H19N3O5
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.13
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
• SMILES: Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)o2)cc1
• InChI: InChI=1S/C24H19N3O5/c1-15-2-5-17(6-3-15)28-13-18-7-9-21(31-18)24-27-19(11-25)23(32-24)26-12-16-4-8-20-22(10-16)30-14-29-20/h2-10,26H,12-14H2,1H3
• InChIKey: NPFBRCUTPHTWIQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 102.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 16958074) is 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)o2)cc1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is NPFBRCUTPHTWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-15-2-5-17(6-3-15)28-13-18-7-9-21(31-18)24-27-19(11-25)23(32-24)26-12-16-4-8-20-22(10-16)30-14-29-20/h2-10,26H,12-14H2,1H3.

What are the key properties of 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?

5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 429.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16958074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).