2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone

C20H22N4O2S2 — CID 108729896

About 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone

2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 108729896) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
• PubChem CID: 108729896
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(C)cc(OCC(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)c1
• InChI: InChI=1S/C20H22N4O2S2/c1-14-10-15(2)12-16(11-14)26-13-18(25)23-5-7-24(8-6-23)20-22-21-19(28-20)17-4-3-9-27-17/h3-4,9-12H,5-8,13H2,1-2H3
• InChIKey: NRPDFPWEIPWWDX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 58.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone (CID 108729896) is 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone is Cc1cc(C)cc(OCC(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)c1.

What is the InChIKey of 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?

The InChIKey is NRPDFPWEIPWWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-14-10-15(2)12-16(11-14)26-13-18(25)23-5-7-24(8-6-23)20-22-21-19(28-20)17-4-3-9-27-17/h3-4,9-12H,5-8,13H2,1-2H3.

What are the key properties of 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone?

2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 414.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenoxy)-1-[4-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108729896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).