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

C29H27FN6O5S — CID 159411049

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

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate (PubChem CID 159411049) has the molecular formula C29H27FN6O5S and a molecular weight of 590.64 g/mol. Its IUPAC name is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate
• PubChem CID: 159411049
• Molecular Formula: C29H27FN6O5S
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.17
• IUPAC Name: [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate
• SMILES: CCCOc1ncc(NC(=O)O[C@H]2CC[C@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
• InChI: InChI=1S/C29H27FN6O5S/c1-4-7-39-28-32-12-16(13-33-28)34-29(37)41-22-6-5-21(22)40-23-11-24-19(10-18(23)30)36-27(42-24)17-8-15(2)9-20-26(17)31-14-25(35-20)38-3/h8-14,21-22H,4-7H2,1-3H3,(H,34,37)/t21-,22+/m1/s1
• InChIKey: BOOVHOJTOZGANJ-YADHBBJMSA-N
• XLogP: 6.10
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate (CID 159411049) is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate.

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

The canonical SMILES for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate is CCCOc1ncc(NC(=O)O[C@H]2CC[C@H]2Oc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1.

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

The InChIKey is BOOVHOJTOZGANJ-YADHBBJMSA-N. The full InChI is InChI=1S/C29H27FN6O5S/c1-4-7-39-28-32-12-16(13-33-28)34-29(37)41-22-6-5-21(22)40-23-11-24-19(10-18(23)30)36-27(42-24)17-8-15(2)9-20-26(17)31-14-25(35-20)38-3/h8-14,21-22H,4-7H2,1-3H3,(H,34,37)/t21-,22+/m1/s1.

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

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate has a molecular weight of 590.64 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-propoxypyrimidin-5-yl)carbamate is sourced from PubChem (CID 159411049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).