4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C23H25FN6O5S — CID 11756281

About 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 11756281) has the molecular formula C23H25FN6O5S and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• PubChem CID: 11756281
• Molecular Formula: C23H25FN6O5S
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.16
• IUPAC Name: 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H25FN6O5S/c1-15(36)25-13-19-14-29(23(32)35-19)18-6-7-21(20(24)12-18)27-8-10-28(11-9-27)22(31)26-16-2-4-17(5-3-16)30(33)34/h2-7,12,19H,8-11,13-14H2,1H3,(H,25,36)(H,26,31)/t19-/m0/s1
• InChIKey: XDXSWBODORUJPA-IBGZPJMESA-N
• XLogP: 3.35
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 11756281) is 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The InChIKey is XDXSWBODORUJPA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN6O5S/c1-15(36)25-13-19-14-29(23(32)35-19)18-6-7-21(20(24)12-18)27-8-10-28(11-9-27)22(31)26-16-2-4-17(5-3-16)30(33)34/h2-7,12,19H,8-11,13-14H2,1H3,(H,25,36)(H,26,31)/t19-/m0/s1.

What are the key properties of 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11756281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).