5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile

C25H23N3O3 — CID 51660694

About 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile

5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 51660694) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 51660694
• Molecular Formula: C25H23N3O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.17
• IUPAC Name: 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
• SMILES: C[C@H]1CCCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)C1
• InChI: InChI=1S/C25H23N3O3/c1-17-5-4-12-28(15-17)25-22(14-26)27-24(31-25)23-11-10-21(30-23)16-29-20-9-8-18-6-2-3-7-19(18)13-20/h2-3,6-11,13,17H,4-5,12,15-16H2,1H3/t17-/m0/s1
• InChIKey: YPDCWJGKLOJHNE-KRWDZBQOSA-N
• XLogP: 5.77
• TPSA: 75.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 51660694) is 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile is C[C@H]1CCCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)C1.

What is the InChIKey of 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is YPDCWJGKLOJHNE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-5-4-12-28(15-17)25-22(14-26)27-24(31-25)23-11-10-21(30-23)16-29-20-9-8-18-6-2-3-7-19(18)13-20/h2-3,6-11,13,17H,4-5,12,15-16H2,1H3/t17-/m0/s1.

What are the key properties of 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile?

5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 413.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51660694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).