1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone

C23H24N4O3S — CID 42778278

About 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone (PubChem CID 42778278) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 42778278
• Molecular Formula: C23H24N4O3S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)c2cccc(Oc3nc(Cc4ccc(C)cc4)ns3)c2)CC1
• InChI: InChI=1S/C23H24N4O3S/c1-16-6-8-18(9-7-16)14-21-24-23(31-25-21)30-20-5-3-4-19(15-20)22(29)27-12-10-26(11-13-27)17(2)28/h3-9,15H,10-14H2,1-2H3
• InChIKey: UHEVVYRIQOZJML-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone (CID 42778278) is 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(Oc3nc(Cc4ccc(C)cc4)ns3)c2)CC1.

What is the InChIKey of 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is UHEVVYRIQOZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-16-6-8-18(9-7-16)14-21-24-23(31-25-21)30-20-5-3-4-19(15-20)22(29)27-12-10-26(11-13-27)17(2)28/h3-9,15H,10-14H2,1-2H3.

What are the key properties of 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone?

1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42778278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).