O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C23H29FN8O4S — CID 74434928

About O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 74434928) has the molecular formula C23H29FN8O4S and a molecular weight of 532.60 g/mol. Its IUPAC name is O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

• Compound Name: O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
• PubChem CID: 74434928
• Molecular Formula: C23H29FN8O4S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
• SMILES: COC(=S)NCC1CN(c2ccc(N3CCNN(C(=O)NCCc4cnccn4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H29FN8O4S/c1-35-22(37)28-14-18-15-31(23(34)36-18)17-2-3-20(19(24)12-17)30-9-8-29-32(11-10-30)21(33)27-5-4-16-13-25-6-7-26-16/h2-3,6-7,12-13,18,29H,4-5,8-11,14-15H2,1H3,(H,27,33)(H,28,37)
• InChIKey: XMVHIJDGOOHVQA-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 124.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	1.04
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-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The IUPAC name of O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 74434928) is O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-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-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The canonical SMILES for O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is COC(=S)NCC1CN(c2ccc(N3CCNN(C(=O)NCCc4cnccn4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The InChIKey is XMVHIJDGOOHVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O4S/c1-35-22(37)28-14-18-15-31(23(34)36-18)17-2-3-20(19(24)12-17)30-9-8-29-32(11-10-30)21(33)27-5-4-16-13-25-6-7-26-16/h2-3,6-7,12-13,18,29H,4-5,8-11,14-15H2,1H3,(H,27,33)(H,28,37).

What are the key properties of O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 532.60 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-methyl N-[[3-[3-fluoro-4-[1-(2-pyrazin-2-ylethylcarbamoyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 74434928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).