N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

C29H32N4O3S — CID 21108997

About N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide

N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 21108997) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 21108997
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CCN(CCCNC(=O)c1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1)c1ccccc1
• InChI: InChI=1S/C29H32N4O3S/c1-2-33(25-10-5-3-6-11-25)19-9-18-30-28(34)23-14-16-24(17-15-23)29-32-31-27(36-29)22-37-21-20-35-26-12-7-4-8-13-26/h3-8,10-17H,2,9,18-22H2,1H3,(H,30,34)
• InChIKey: GNEHQBHPSMLRLM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 21108997) is N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is CCN(CCCNC(=O)c1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1)c1ccccc1.

What is the InChIKey of N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is GNEHQBHPSMLRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-2-33(25-10-5-3-6-11-25)19-9-18-30-28(34)23-14-16-24(17-15-23)29-32-31-27(36-29)22-37-21-20-35-26-12-7-4-8-13-26/h3-8,10-17H,2,9,18-22H2,1H3,(H,30,34).

What are the key properties of N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide?

N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 516.67 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 21108997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).