N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

C22H17Cl2N3O3S — CID 4625322

About N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 4625322) has the molecular formula C22H17Cl2N3O3S and a molecular weight of 474.37 g/mol. Its IUPAC name is N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 4625322
• Molecular Formula: C22H17Cl2N3O3S
• Molecular Weight: 474.37 g/mol
• Exact Mass: 473.04
• IUPAC Name: N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1)c1cccs1
• InChI: InChI=1S/C22H17Cl2N3O3S/c23-15-7-10-18(17(24)13-15)29-11-1-4-20-26-21(27-30-20)14-5-8-16(9-6-14)25-22(28)19-3-2-12-31-19/h2-3,5-10,12-13H,1,4,11H2,(H,25,28)
• InChIKey: YTTDJYDZEJUHIZ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	6.37
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-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 4625322) is N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1)c1cccs1.

What is the InChIKey of N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is YTTDJYDZEJUHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3S/c23-15-7-10-18(17(24)13-15)29-11-1-4-20-26-21(27-30-20)14-5-8-16(9-6-14)25-22(28)19-3-2-12-31-19/h2-3,5-10,12-13H,1,4,11H2,(H,25,28).

What are the key properties of N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?

N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 474.37 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[3-(2,4-dichlorophenoxy)propyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4625322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).