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

C26H23FN6O4S — CID 155057773

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

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid (PubChem CID 155057773) has the molecular formula C26H23FN6O4S and a molecular weight of 534.57 g/mol. Its IUPAC name is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid
• PubChem CID: 155057773
• Molecular Formula: C26H23FN6O4S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.15
• IUPAC Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)N(C(=O)O)c5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C26H23FN6O4S/c1-13-5-17(24-20(6-13)31-23(36-4)11-30-24)25-32-19-7-18(27)21(8-22(19)38-25)37-12-14(2)33(26(34)35)16-9-28-15(3)29-10-16/h5-11,14H,12H2,1-4H3,(H,34,35)/t14-/m1/s1
• InChIKey: XWTIQMIRUNMZAB-CQSZACIVSA-N
• XLogP: 5.41
• TPSA: 123.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid (CID 155057773) is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid.

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

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

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

The InChIKey is XWTIQMIRUNMZAB-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23FN6O4S/c1-13-5-17(24-20(6-13)31-23(36-4)11-30-24)25-32-19-7-18(27)21(8-22(19)38-25)37-12-14(2)33(26(34)35)16-9-28-15(3)29-10-16/h5-11,14H,12H2,1-4H3,(H,34,35)/t14-/m1/s1.

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

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid has a molecular weight of 534.57 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(2-methylpyrimidin-5-yl)carbamic acid is sourced from PubChem (CID 155057773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).