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

C28H23F3N6O4S — CID 134182448

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

[(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182448) has the molecular formula C28H23F3N6O4S and a molecular weight of 596.59 g/mol. Its IUPAC name is [(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134182448
• Molecular Formula: C28H23F3N6O4S
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.15
• IUPAC Name: [(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC(F)(F)C[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C28H23F3N6O4S/c1-13-4-16(25-19(5-13)36-24(39-3)12-34-25)26-37-18-6-17(29)20(7-23(18)42-26)40-21-8-28(30,31)9-22(21)41-27(38)35-15-10-32-14(2)33-11-15/h4-7,10-12,21-22H,8-9H2,1-3H3,(H,35,38)/t21-,22+/m1/s1
• InChIKey: JCBPGSUOONRHCO-YADHBBJMSA-N
• XLogP: 6.25
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134182448) is [(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate.

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

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

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

The InChIKey is JCBPGSUOONRHCO-YADHBBJMSA-N. The full InChI is InChI=1S/C28H23F3N6O4S/c1-13-4-16(25-19(5-13)36-24(39-3)12-34-25)26-37-18-6-17(29)20(7-23(18)42-26)40-21-8-28(30,31)9-22(21)41-27(38)35-15-10-32-14(2)33-11-15/h4-7,10-12,21-22H,8-9H2,1-3H3,(H,35,38)/t21-,22+/m1/s1.

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

[(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 596.59 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).