2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C21H20N4O3S — CID 7612863

About 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 7612863) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
• PubChem CID: 7612863
• Molecular Formula: C21H20N4O3S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.13
• IUPAC Name: 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
• SMILES: Cc1cccc(OCc2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)o2)c1
• InChI: InChI=1S/C21H20N4O3S/c1-15-6-5-9-17(12-15)27-13-19-22-23-21(28-19)29-14-20(26)25-11-10-18(24-25)16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: RNSUANPFRPRTPG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 80.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

The IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 7612863) is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

What is the SMILES notation for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

The canonical SMILES for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is Cc1cccc(OCc2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)o2)c1.

What is the InChIKey of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

The InChIKey is RNSUANPFRPRTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-15-6-5-9-17(12-15)27-13-19-22-23-21(28-19)29-14-20(26)25-11-10-18(24-25)16-7-3-2-4-8-16/h2-9,12H,10-11,13-14H2,1H3.

What are the key properties of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?

2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 408.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 7612863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).