[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate

C27H25FN6O5S — CID 139522476

About [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate (PubChem CID 139522476) has the molecular formula C27H25FN6O5S and a molecular weight of 564.60 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] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate
• PubChem CID: 139522476
• Molecular Formula: C27H25FN6O5S
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.16
• IUPAC Name: [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C27H25FN6O5S/c1-14-6-17(25-20(7-14)33-24(37-3)12-31-25)26-34-19-8-18(28)21(9-22(19)40-26)38-13-15(2)39-27(36)32-16-10-29-23(4-5-35)30-11-16/h6-12,15,35H,4-5,13H2,1-3H3,(H,32,36)/t15-/m1/s1
• InChIKey: NMSDEJNOPVHILI-OAHLLOKOSA-N
• XLogP: 4.70
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?

The IUPAC name of [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate (CID 139522476) is [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate.

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] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?

The canonical SMILES for [(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(OC[C@@H](C)OC(=O)Nc5cnc(CCO)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] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?

The InChIKey is NMSDEJNOPVHILI-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H25FN6O5S/c1-14-6-17(25-20(7-14)33-24(37-3)12-31-25)26-34-19-8-18(28)21(9-22(19)40-26)38-13-15(2)39-27(36)32-16-10-29-23(4-5-35)30-11-16/h6-12,15,35H,4-5,13H2,1-3H3,(H,32,36)/t15-/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] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?

[(2R)-1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate has a molecular weight of 564.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139522476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).