2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide

C22H18N6O2S — CID 53136246

About 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide

2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 53136246) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
• PubChem CID: 53136246
• Molecular Formula: C22H18N6O2S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.12
• IUPAC Name: 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide
• SMILES: Cc1cccc(CNC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)c1
• InChI: InChI=1S/C22H18N6O2S/c1-15-3-2-4-17(9-15)11-24-20(29)13-31-22-27-26-21(30-22)19-12-28(14-25-19)18-7-5-16(10-23)6-8-18/h2-9,12,14H,11,13H2,1H3,(H,24,29)
• InChIKey: TVMOZWKRZYRPSB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 109.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide (CID 53136246) is 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)CSc2nnc(-c3cn(-c4ccc(C#N)cc4)cn3)o2)c1.

What is the InChIKey of 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?

The InChIKey is TVMOZWKRZYRPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-15-3-2-4-17(9-15)11-24-20(29)13-31-22-27-26-21(30-22)19-12-28(14-25-19)18-7-5-16(10-23)6-8-18/h2-9,12,14H,11,13H2,1H3,(H,24,29).

What are the key properties of 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide?

2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 430.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-cyanophenyl)imidazol-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53136246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).