methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

C24H30F2N6O6S — CID 159756187

About methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate

methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (PubChem CID 159756187) has the molecular formula C24H30F2N6O6S and a molecular weight of 568.60 g/mol. Its IUPAC name is methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

Molecular Properties

• Compound Name: methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• PubChem CID: 159756187
• Molecular Formula: C24H30F2N6O6S
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.19
• IUPAC Name: methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
• SMILES: C.COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Nc4cc(OC)ncn4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H26F2N6O6S.CH4/c1-34-19-11-18(26-13-27-19)28-22(32)31-6-5-29(7-8-36-31)21-16(24)9-14(10-17(21)25)30-12-15(37-23(30)33)3-4-20(38)35-2;/h9-11,13,15H,3-8,12H2,1-2H3,(H,26,27,28,32);1H4/t15-;/m0./s1
• InChIKey: NEHIFWFLYRWZSO-RSAXXLAASA-N
• XLogP: 3.76
• TPSA: 118.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The IUPAC name of methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate (CID 159756187) is methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate.

What is the SMILES notation for methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The canonical SMILES for methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is C.COC(=S)CC[C@H]1CN(c2cc(F)c(N3CCON(C(=O)Nc4cc(OC)ncn4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

The InChIKey is NEHIFWFLYRWZSO-RSAXXLAASA-N. The full InChI is InChI=1S/C23H26F2N6O6S.CH4/c1-34-19-11-18(26-13-27-19)28-22(32)31-6-5-29(7-8-36-31)21-16(24)9-14(10-17(21)25)30-12-15(37-23(30)33)3-4-20(38)35-2;/h9-11,13,15H,3-8,12H2,1-2H3,(H,26,27,28,32);1H4/t15-;/m0./s1.

What are the key properties of methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate?

methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate has a molecular weight of 568.60 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-[(6-methoxypyrimidin-4-yl)carbamoyl]-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate is sourced from PubChem (CID 159756187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).