N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline

C23H28N4O2 — CID 166977002

About N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline

N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline (PubChem CID 166977002) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline.

Molecular Properties

• Compound Name: N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline
• PubChem CID: 166977002
• Molecular Formula: C23H28N4O2
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.22
• IUPAC Name: N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline
• SMILES: CC(CCCCc1nc(C2CC2)no1)Nc1cccc(-c2cnc(C3CC3)o2)c1
• InChI: InChI=1S/C23H28N4O2/c1-15(5-2-3-8-21-26-22(27-29-21)16-9-10-16)25-19-7-4-6-18(13-19)20-14-24-23(28-20)17-11-12-17/h4,6-7,13-17,25H,2-3,5,8-12H2,1H3
• InChIKey: JUUQAOVNJPIUMQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?

The IUPAC name of N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline (CID 166977002) is N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline.

What is the SMILES notation for N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?

The canonical SMILES for N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline is CC(CCCCc1nc(C2CC2)no1)Nc1cccc(-c2cnc(C3CC3)o2)c1.

What is the InChIKey of N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?

The InChIKey is JUUQAOVNJPIUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-15(5-2-3-8-21-26-22(27-29-21)16-9-10-16)25-19-7-4-6-18(13-19)20-14-24-23(28-20)17-11-12-17/h4,6-7,13-17,25H,2-3,5,8-12H2,1H3.

What are the key properties of N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline?

N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline has a molecular weight of 392.50 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)hexan-2-yl]-3-(2-cyclopropyl-1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 166977002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).