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

C28H25FN6O6S — CID 134182320

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

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 134182320) has the molecular formula C28H25FN6O6S and a molecular weight of 592.61 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-(2-hydroxyethoxy)pyrimidin-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-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• PubChem CID: 134182320
• Molecular Formula: C28H25FN6O6S
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.15
• IUPAC Name: [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C28H25FN6O6S/c1-14-7-16(25-19(8-14)34-24(38-2)13-30-25)26-35-18-9-17(29)22(10-23(18)42-26)40-20-3-4-21(20)41-28(37)33-15-11-31-27(32-12-15)39-6-5-36/h7-13,20-21,36H,3-6H2,1-2H3,(H,33,37)/t20-,21+/m1/s1
• InChIKey: VLXRYXLYQGFBMQ-RTWAWAEBSA-N
• XLogP: 4.68
• TPSA: 150.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(2-hydroxyethoxy)pyrimidin-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-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 134182320) is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-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-(2-hydroxyethoxy)pyrimidin-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-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(OCCO)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-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The InChIKey is VLXRYXLYQGFBMQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H25FN6O6S/c1-14-7-16(25-19(8-14)34-24(38-2)13-30-25)26-35-18-9-17(29)22(10-23(18)42-26)40-20-3-4-21(20)41-28(37)33-15-11-31-27(32-12-15)39-6-5-36/h7-13,20-21,36H,3-6H2,1-2H3,(H,33,37)/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-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 592.61 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134182320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).