N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide

C25H24N4O2 — CID 170459443

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide (PubChem CID 170459443) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide
• PubChem CID: 170459443
• Molecular Formula: C25H24N4O2
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.19
• IUPAC Name: N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide
• SMILES: C#CCCC1(CCNC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)N=N1
• InChI: InChI=1S/C25H24N4O2/c1-2-3-16-25(28-29-25)17-18-26-21(30)14-15-22-27-23(19-10-6-4-7-11-19)24(31-22)20-12-8-5-9-13-20/h1,4-13H,3,14-18H2,(H,26,30)
• InChIKey: YRMVJTDVUOYZNS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide?

The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide (CID 170459443) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide.

What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide?

The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide is C#CCCC1(CCNC(=O)CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)N=N1.

What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide?

The InChIKey is YRMVJTDVUOYZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-3-16-25(28-29-25)17-18-26-21(30)14-15-22-27-23(19-10-6-4-7-11-19)24(31-22)20-12-8-5-9-13-20/h1,4-13H,3,14-18H2,(H,26,30).

What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide?

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide has a molecular weight of 412.49 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4,5-diphenyl-1,3-oxazol-2-yl)propanamide is sourced from PubChem (CID 170459443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).