N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H21Cl2N3O2S — CID 112786603

About N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 112786603) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 112786603
• Molecular Formula: C21H21Cl2N3O2S
• Molecular Weight: 450.39 g/mol
• Exact Mass: 449.07
• IUPAC Name: N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(Cc1nnc(SCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)o1)c1ccccc1
• InChI: InChI=1S/C21H21Cl2N3O2S/c1-13(15-6-4-3-5-7-15)10-20-25-26-21(28-20)29-12-19(27)24-14(2)16-8-9-17(22)18(23)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,24,27)
• InChIKey: NAGAZSTXQJLSEM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.39
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 112786603) is N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(Cc1nnc(SCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)o1)c1ccccc1.

What is the InChIKey of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is NAGAZSTXQJLSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c1-13(15-6-4-3-5-7-15)10-20-25-26-21(28-20)29-12-19(27)24-14(2)16-8-9-17(22)18(23)11-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,24,27).

What are the key properties of N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 450.39 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 112786603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).