1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C17H28N4O3 — CID 111427223

About 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 111427223) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 111427223
• Molecular Formula: C17H28N4O3
• Molecular Weight: 336.44 g/mol
• Exact Mass: 336.22
• IUPAC Name: 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• SMILES: Cc1noc(C)c1CN1CCN(C(=O)CN2CCCC2CO)CC1
• InChI: InChI=1S/C17H28N4O3/c1-13-16(14(2)24-18-13)10-19-6-8-20(9-7-19)17(23)11-21-5-3-4-15(21)12-22/h15,22H,3-12H2,1-2H3
• InChIKey: MKMDJLSSQUMLDU-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.44
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 111427223) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is Cc1noc(C)c1CN1CCN(C(=O)CN2CCCC2CO)CC1.

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

The InChIKey is MKMDJLSSQUMLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-16(14(2)24-18-13)10-19-6-8-20(9-7-19)17(23)11-21-5-3-4-15(21)12-22/h15,22H,3-12H2,1-2H3.

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

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 336.44 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 111427223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).