N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H21BrFN5O5 — CID 15541051

About N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 15541051) has the molecular formula C20H21BrFN5O5 and a molecular weight of 510.32 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 15541051
• Molecular Formula: C20H21BrFN5O5
• Molecular Weight: 510.32 g/mol
• Exact Mass: 509.07
• IUPAC Name: N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)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)c4cc(Br)no4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C20H21BrFN5O5/c1-12(28)23-10-14-11-27(20(30)31-14)13-2-3-16(15(22)8-13)25-4-6-26(7-5-25)19(29)17-9-18(21)24-32-17/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,23,28)/t14-/m0/s1
• InChIKey: CLSYVRDNZGMZGF-AWEZNQCLSA-N
• XLogP: 2.00
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.32
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 15541051) is N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)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-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)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)c4cc(Br)no4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is CLSYVRDNZGMZGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21BrFN5O5/c1-12(28)23-10-14-11-27(20(30)31-14)13-2-3-16(15(22)8-13)25-4-6-26(7-5-25)19(29)17-9-18(21)24-32-17/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,23,28)/t14-/m0/s1.

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

N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 510.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-(3-bromo-1,2-oxazole-5-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 15541051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).