2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

C23H28N4O2S2 — CID 38030923

About 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 38030923) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 38030923
• Molecular Formula: C23H28N4O2S2
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(Cc4cccs4)CC3)o2)cc1
• InChI: InChI=1S/C23H28N4O2S2/c1-23(2,3)18-8-6-17(7-9-18)21-24-25-22(29-21)31-16-20(28)27-12-10-26(11-13-27)15-19-5-4-14-30-19/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: YESRGPQUJRQNII-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 62.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone (CID 38030923) is 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(Cc4cccs4)CC3)o2)cc1.

What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is YESRGPQUJRQNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-23(2,3)18-8-6-17(7-9-18)21-24-25-22(29-21)31-16-20(28)27-12-10-26(11-13-27)15-19-5-4-14-30-19/h4-9,14H,10-13,15-16H2,1-3H3.

What are the key properties of 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone?

2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 456.64 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 38030923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).