[(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate

C27H23FN6O5S — CID 134182433

About [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate

[(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182433) has the molecular formula C27H23FN6O5S and a molecular weight of 562.58 g/mol. Its IUPAC name is [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134182433
• Molecular Formula: C27H23FN6O5S
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.14
• IUPAC Name: [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5COC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C27H23FN6O5S/c1-13-4-16(25-19(5-13)33-24(36-3)10-31-25)26-34-18-6-17(28)20(7-23(18)40-26)38-21-11-37-12-22(21)39-27(35)32-15-8-29-14(2)30-9-15/h4-10,21-22H,11-12H2,1-3H3,(H,32,35)/t21-,22+/m1/s1
• InChIKey: HNFSHJHLIUTQKH-YADHBBJMSA-N
• XLogP: 4.86
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The IUPAC name of [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134182433) is [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate.

What is the SMILES notation for [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The canonical SMILES for [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5COC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is HNFSHJHLIUTQKH-YADHBBJMSA-N. The full InChI is InChI=1S/C27H23FN6O5S/c1-13-4-16(25-19(5-13)33-24(36-3)10-31-25)26-34-18-6-17(28)20(7-23(18)40-26)38-21-11-37-12-22(21)39-27(35)32-15-8-29-14(2)30-9-15/h4-10,21-22H,11-12H2,1-3H3,(H,32,35)/t21-,22+/m1/s1.

What are the key properties of [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate?

[(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 562.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-4-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]oxolan-3-yl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).