ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C45H48F2N8O11S — CID 159186080

About ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 159186080) has the molecular formula C45H48F2N8O11S and a molecular weight of 946.99 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• PubChem CID: 159186080
• Molecular Formula: C45H48F2N8O11S
• Molecular Weight: 946.99 g/mol
• Exact Mass: 946.31
• IUPAC Name: ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
• SMILES: [H]/N=C(\NC(=O)c1ccccc1F)c1ccc(N2CC(CN3CCN(CC(=O)OCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccccc1F)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C26H30FN5O5.C19H18FN3O6S/c1-2-36-23(33)17-31-13-11-30(12-14-31)15-20-16-32(26(35)37-20)19-9-7-18(8-10-19)24(28)29-25(34)21-5-3-4-6-22(21)27;1-30(26,27)28-11-14-10-23(19(25)29-14)13-8-6-12(7-9-13)17(21)22-18(24)15-4-2-3-5-16(15)20/h3-10,20H,2,11-17H2,1H3,(H2,28,29,34);2-9,14H,10-11H2,1H3,(H2,21,22,24)
• InChIKey: KNMSIUGMXDVMTF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 241.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.99
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The IUPAC name of ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 159186080) is ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

What is the SMILES notation for ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The canonical SMILES for ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is [H]/N=C(\NC(=O)c1ccccc1F)c1ccc(N2CC(CN3CCN(CC(=O)OCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccccc1F)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

What is the InChIKey of ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

The InChIKey is KNMSIUGMXDVMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5.C19H18FN3O6S/c1-2-36-23(33)17-31-13-11-30(12-14-31)15-20-16-32(26(35)37-20)19-9-7-18(8-10-19)24(28)29-25(34)21-5-3-4-6-22(21)27;1-30(26,27)28-11-14-10-23(19(25)29-14)13-8-6-12(7-9-13)17(21)22-18(24)15-4-2-3-5-16(15)20/h3-10,20H,2,11-17H2,1H3,(H2,28,29,34);2-9,14H,10-11H2,1H3,(H2,21,22,24).

What are the key properties of ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?

ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 946.99 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 159186080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).