N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H18N4O3S — CID 7644575

About N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7644575) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 7644575
• Molecular Formula: C20H18N4O3S
• Molecular Weight: 394.46 g/mol
• Exact Mass: 394.11
• IUPAC Name: N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)o2)cc1
• InChI: InChI=1S/C20H18N4O3S/c1-2-26-17-9-5-15(6-10-17)19-23-24-20(27-19)28-13-18(25)22-16-7-3-14(4-8-16)11-12-21/h3-10H,2,11,13H2,1H3,(H,22,25)
• InChIKey: ZXPOHEYIWRLCJD-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 101.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.46
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 7644575) is N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)o2)cc1.

What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is ZXPOHEYIWRLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-2-26-17-9-5-15(6-10-17)19-23-24-20(27-19)28-13-18(25)22-16-7-3-14(4-8-16)11-12-21/h3-10H,2,11,13H2,1H3,(H,22,25).

What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 394.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyanomethyl)phenyl]-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7644575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).