1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

C19H20BrN3O2S2 — CID 55515759

About 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (PubChem CID 55515759) has the molecular formula C19H20BrN3O2S2 and a molecular weight of 466.43 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
• PubChem CID: 55515759
• Molecular Formula: C19H20BrN3O2S2
• Molecular Weight: 466.43 g/mol
• Exact Mass: 465.02
• IUPAC Name: 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
• SMILES: Cc1oc(-c2cccs2)nc1CC(=O)N1CCN(Cc2ccc(Br)s2)CC1
• InChI: InChI=1S/C19H20BrN3O2S2/c1-13-15(21-19(25-13)16-3-2-10-26-16)11-18(24)23-8-6-22(7-9-23)12-14-4-5-17(20)27-14/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: UNSQNJSZCXZAIB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 49.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.43
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone (CID 55515759) is 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone.

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

The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is Cc1oc(-c2cccs2)nc1CC(=O)N1CCN(Cc2ccc(Br)s2)CC1.

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

The InChIKey is UNSQNJSZCXZAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S2/c1-13-15(21-19(25-13)16-3-2-10-26-16)11-18(24)23-8-6-22(7-9-23)12-14-4-5-17(20)27-14/h2-5,10H,6-9,11-12H2,1H3.

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

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone has a molecular weight of 466.43 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone is sourced from PubChem (CID 55515759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).