1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid

C₂₆H₂₃FN₆O₅S — CID 155057706

About 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid

1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid (PubChem CID 155057706) has the molecular formula C₂₆H₂₃FN₆O₅S and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid
• PubChem CID: 155057706
• Molecular Formula: C₂₆H₂₃FN₆O₅S
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.14
• IUPAC Name: 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5cnc(OC)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C26H23FN6O5S/c1-13-5-16(23-19(6-13)31-22(36-3)11-28-23)24-32-18-7-17(27)20(8-21(18)39-24)38-12-14(2)33(26(34)35)15-9-29-25(37-4)30-10-15/h5-11,14H,12H2,1-4H3,(H,34,35)
• InChIKey: LXBFFXPVRKDJRO-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 132.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?

The IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid (CID 155057706) is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid.

What is the SMILES notation for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?

The canonical SMILES for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid is COc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5cnc(OC)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?

The InChIKey is LXBFFXPVRKDJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O5S/c1-13-5-16(23-19(6-13)31-22(36-3)11-28-23)24-32-18-7-17(27)20(8-21(18)39-24)38-12-14(2)33(26(34)35)15-9-29-25(37-4)30-10-15/h5-11,14H,12H2,1-4H3,(H,34,35).

What are the key properties of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid?

1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid has a molecular weight of 550.57 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-methoxypyrimidin-5-yl)carbamic acid is sourced from PubChem (CID 155057706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155057706 — identifiers, structure, computed properties (public domain)

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