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

C29H25F3N6O4S — CID 146555094

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

[(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 146555094) has the molecular formula C29H25F3N6O4S and a molecular weight of 610.62 g/mol. Its IUPAC name is [(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 146555094
• Molecular Formula: C29H25F3N6O4S
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.16
• IUPAC Name: [(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OC5CC(F)(F)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C29H25F3N6O4S/c1-14-6-17(26-20(7-14)37-25(40-3)13-35-26)27-38-19-8-18(30)22(9-24(19)43-27)41-23-10-29(31,32)5-4-21(23)42-28(39)36-16-11-33-15(2)34-12-16/h6-9,11-13,21,23H,4-5,10H2,1-3H3,(H,36,39)/t21-,23?/m0/s1
• InChIKey: GBVMQNBAMXTJGH-BBQAJUCSSA-N
• XLogP: 6.64
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate (CID 146555094) is [(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate.

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

The canonical SMILES for [(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(OC5CC(F)(F)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.

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

The InChIKey is GBVMQNBAMXTJGH-BBQAJUCSSA-N. The full InChI is InChI=1S/C29H25F3N6O4S/c1-14-6-17(26-20(7-14)37-25(40-3)13-35-26)27-38-19-8-18(30)22(9-24(19)43-27)41-23-10-29(31,32)5-4-21(23)42-28(39)36-16-11-33-15(2)34-12-16/h6-9,11-13,21,23H,4-5,10H2,1-3H3,(H,36,39)/t21-,23?/m0/s1.

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

[(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 610.62 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-4,4-difluoro-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 146555094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).