N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H32FN5O4 — CID 166726440

About N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 166726440) has the molecular formula C22H32FN5O4 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 166726440
• Molecular Formula: C22H32FN5O4
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.24
• IUPAC Name: N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(C)(C)C)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C22H32FN5O4/c1-15(29)24-12-17-14-28(21(31)32-17)16-5-6-19(18(23)11-16)26-7-9-27(10-8-26)20(30)13-25-22(2,3)4/h5-6,11,17,25H,7-10,12-14H2,1-4H3,(H,24,29)/t17-/m0/s1
• InChIKey: RSKVHKNLGWTDKA-KRWDZBQOSA-N
• XLogP: 1.32
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 166726440) is N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(C)(C)C)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is RSKVHKNLGWTDKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32FN5O4/c1-15(29)24-12-17-14-28(21(31)32-17)16-5-6-19(18(23)11-16)26-7-9-27(10-8-26)20(30)13-25-22(2,3)4/h5-6,11,17,25H,7-10,12-14H2,1-4H3,(H,24,29)/t17-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 166726440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).