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

C27H23FN6O4S — CID 134182464

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

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182464) has the molecular formula C27H23FN6O4S and a molecular weight of 546.58 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-methylpyrimidin-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-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134182464
• Molecular Formula: C27H23FN6O4S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.15
• IUPAC Name: [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C27H23FN6O4S/c1-13-6-16(25-19(7-13)33-24(36-3)12-31-25)26-34-18-8-17(28)22(9-23(18)39-26)37-20-4-5-21(20)38-27(35)32-15-10-29-14(2)30-11-15/h6-12,20-21H,4-5H2,1-3H3,(H,32,35)/t20-,21+/m1/s1
• InChIKey: NDKSWYDJPMMKRH-RTWAWAEBSA-N
• XLogP: 5.62
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methylpyrimidin-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-methylpyrimidin-5-yl)carbamate (CID 134182464) is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.

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-methylpyrimidin-5-yl)carbamate?

The InChIKey is NDKSWYDJPMMKRH-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H23FN6O4S/c1-13-6-16(25-19(7-13)33-24(36-3)12-31-25)26-34-18-8-17(28)22(9-23(18)39-26)37-20-4-5-21(20)38-27(35)32-15-10-29-14(2)30-11-15/h6-12,20-21H,4-5H2,1-3H3,(H,32,35)/t20-,21+/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-methylpyrimidin-5-yl)carbamate?

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 546.58 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).