[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate

C59H72F2N10O12S2 — CID 158823946

About [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate

[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate (PubChem CID 158823946) has the molecular formula C59H72F2N10O12S2 and a molecular weight of 1215.41 g/mol. Its IUPAC name is [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate.

Molecular Properties

• Compound Name: [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
• PubChem CID: 158823946
• Molecular Formula: C59H72F2N10O12S2
• Molecular Weight: 1215.41 g/mol
• Exact Mass: 1214.47
• IUPAC Name: [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate
• SMILES: CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)CC2)cc1.CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CNC(=S)CC)OC4=O)cc3F)CC2)cc1.CCC(C)=S
• InChI: InChI=1S/C29H34FN5O6S.C26H30FN5O6.C4H8S/c1-3-25(36)32-20-7-5-19(6-8-20)28(38)40-18-27(37)34-13-11-33(12-14-34)24-10-9-21(15-23(24)30)35-17-22(41-29(35)39)16-31-26(42)4-2;1-2-23(33)29-18-5-3-17(4-6-18)25(35)37-16-24(34)31-11-9-30(10-12-31)22-8-7-19(13-21(22)27)32-15-20(14-28)38-26(32)36;1-3-4(2)5/h5-10,15,22H,3-4,11-14,16-18H2,1-2H3,(H,31,42)(H,32,36);3-8,13,20H,2,9-12,14-16,28H2,1H3,(H,29,33);3H2,1-2H3/t22-;20-;/m00./s1
• InChIKey: IWFIGIXLSLBYOR-NWUFSMPCSA-N
• XLogP: 7.08
• TPSA: 255.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.41
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate (CID 158823946) is [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate.

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

The canonical SMILES for [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate is CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)CC2)cc1.CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCN(c3ccc(N4C[C@H](CNC(=S)CC)OC4=O)cc3F)CC2)cc1.CCC(C)=S.

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

The InChIKey is IWFIGIXLSLBYOR-NWUFSMPCSA-N. The full InChI is InChI=1S/C29H34FN5O6S.C26H30FN5O6.C4H8S/c1-3-25(36)32-20-7-5-19(6-8-20)28(38)40-18-27(37)34-13-11-33(12-14-34)24-10-9-21(15-23(24)30)35-17-22(41-29(35)39)16-31-26(42)4-2;1-2-23(33)29-18-5-3-17(4-6-18)25(35)37-16-24(34)31-11-9-30(10-12-31)22-8-7-19(13-21(22)27)32-15-20(14-28)38-26(32)36;1-3-4(2)5/h5-10,15,22H,3-4,11-14,16-18H2,1-2H3,(H,31,42)(H,32,36);3-8,13,20H,2,9-12,14-16,28H2,1H3,(H,29,33);3H2,1-2H3/t22-;20-;/m00./s1.

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

[2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate has a molecular weight of 1215.41 g/mol, XLogP of 7.08, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate;butane-2-thione;[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 4-(propanoylamino)benzoate is sourced from PubChem (CID 158823946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).