N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride

C24H20Cl2N4O2 — CID 139923432

About N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride

N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride (PubChem CID 139923432) has the molecular formula C24H20Cl2N4O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride
• PubChem CID: 139923432
• Molecular Formula: C24H20Cl2N4O2
• Molecular Weight: 467.36 g/mol
• Exact Mass: 466.10
• IUPAC Name: N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride
• SMILES: Cl.N#CC(Cl)(c1ccccc1)c1ccc(NC(=O)CC2CC(c3cccnc3)=NO2)cc1
• InChI: InChI=1S/C24H19ClN4O2.ClH/c25-24(16-26,18-6-2-1-3-7-18)19-8-10-20(11-9-19)28-23(30)14-21-13-22(29-31-21)17-5-4-12-27-15-17;/h1-12,15,21H,13-14H2,(H,28,30);1H
• InChIKey: CBARFEUBYORVEO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 87.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.36
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride?

The IUPAC name of N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride (CID 139923432) is N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride?

The canonical SMILES for N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride is Cl.N#CC(Cl)(c1ccccc1)c1ccc(NC(=O)CC2CC(c3cccnc3)=NO2)cc1.

What is the InChIKey of N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride?

The InChIKey is CBARFEUBYORVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2.ClH/c25-24(16-26,18-6-2-1-3-7-18)19-8-10-20(11-9-19)28-23(30)14-21-13-22(29-31-21)17-5-4-12-27-15-17;/h1-12,15,21H,13-14H2,(H,28,30);1H.

What are the key properties of N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride?

N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride has a molecular weight of 467.36 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride is sourced from PubChem (CID 139923432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).