O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C20H23F2N7O5S — CID 25255047

About O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 25255047) has the molecular formula C20H23F2N7O5S and a molecular weight of 511.51 g/mol. Its IUPAC name is O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

• Compound Name: O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
• PubChem CID: 25255047
• Molecular Formula: C20H23F2N7O5S
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.14
• IUPAC Name: O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
• SMILES: COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C20H23F2N7O5S/c1-32-19(35)23-10-13-11-28(20(31)34-13)12-8-14(21)17(15(22)9-12)27-4-3-24-29(6-5-27)18(30)25-16-2-7-33-26-16/h2,7-9,13,24H,3-6,10-11H2,1H3,(H,23,35)(H,25,26,30)/t13-/m0/s1
• InChIKey: XNPYSEZAVTUKIP-ZDUSSCGKSA-N
• XLogP: 1.66
• TPSA: 124.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
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 O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The IUPAC name of O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 25255047) is O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

What is the SMILES notation for O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The canonical SMILES for O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(=O)Nc4ccon4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The InChIKey is XNPYSEZAVTUKIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23F2N7O5S/c1-32-19(35)23-10-13-11-28(20(31)34-13)12-8-14(21)17(15(22)9-12)27-4-3-24-29(6-5-27)18(30)25-16-2-7-33-26-16/h2,7-9,13,24H,3-6,10-11H2,1H3,(H,23,35)(H,25,26,30)/t13-/m0/s1.

What are the key properties of O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 511.51 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[[(5S)-3-[3,5-difluoro-4-[1-(1,2-oxazol-3-ylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 25255047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).