[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate

C32H41FN6O5S — CID 10122191

About [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate

[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate (PubChem CID 10122191) has the molecular formula C32H41FN6O5S and a molecular weight of 640.78 g/mol. Its IUPAC name is [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate
• PubChem CID: 10122191
• Molecular Formula: C32H41FN6O5S
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.28
• IUPAC Name: [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate
• SMILES: CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CN5CCN(C)CC5)c4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C32H41FN6O5S/c1-3-29(45)34-19-26-21-39(32(42)44-26)25-7-8-28(27(33)18-25)37-13-15-38(16-14-37)30(40)22-43-31(41)24-6-4-5-23(17-24)20-36-11-9-35(2)10-12-36/h4-8,17-18,26H,3,9-16,19-22H2,1-2H3,(H,34,45)/t26-/m0/s1
• InChIKey: BNXMUEJAYFLBBU-SANMLTNESA-N
• XLogP: 2.73
• TPSA: 97.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate?

The IUPAC name of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate (CID 10122191) is [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate.

What is the SMILES notation for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate?

The canonical SMILES for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate is CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)COC(=O)c4cccc(CN5CCN(C)CC5)c4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate?

The InChIKey is BNXMUEJAYFLBBU-SANMLTNESA-N. The full InChI is InChI=1S/C32H41FN6O5S/c1-3-29(45)34-19-26-21-39(32(42)44-26)25-7-8-28(27(33)18-25)37-13-15-38(16-14-37)30(40)22-43-31(41)24-6-4-5-23(17-24)20-36-11-9-35(2)10-12-36/h4-8,17-18,26H,3,9-16,19-22H2,1-2H3,(H,34,45)/t26-/m0/s1.

What are the key properties of [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate?

[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate has a molecular weight of 640.78 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 10122191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).