[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate

C92H79Cl2F9N14O13S3 — CID 159934367

About [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate

[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate (PubChem CID 159934367) has the molecular formula C92H79Cl2F9N14O13S3 and a molecular weight of 1926.82 g/mol. Its IUPAC name is [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate
• PubChem CID: 159934367
• Molecular Formula: C92H79Cl2F9N14O13S3
• Molecular Weight: 1926.82 g/mol
• Exact Mass: 1924.43
• IUPAC Name: [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate
• SMILES: CCCOc1ncc(NC(=O)O[C@@H]2CCC(F)(F)C[C@@H]2Oc2cc3sc(-c4cc(Cl)cc5cc(OC)cnc45)nc3cc2F)cn1.CCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(C)nc5)cc4s3)cc(C)cc2n1.COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(C)nc5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C31H27ClF3N5O5S.C31H28F3N5O4S.C30H24ClF3N4O4S/c1-3-6-43-29-37-13-18(14-38-29)39-30(41)45-23-4-5-31(34,35)12-25(23)44-24-11-26-22(10-21(24)33)40-28(46-26)20-9-17(32)7-16-8-19(42-2)15-36-27(16)20;1-4-41-27-15-36-28-19(9-16(2)10-22(28)38-27)29-39-21-11-20(32)24(12-26(21)44-29)42-25-13-31(33,34)8-7-23(25)43-30(40)37-18-6-5-17(3)35-14-18;1-15-3-4-18(13-35-15)37-29(39)42-23-5-6-30(33,34)12-25(23)41-24-11-26-22(10-21(24)32)38-28(43-26)20-9-17(31)7-16-8-19(40-2)14-36-27(16)20/h7-11,13-15,23,25H,3-6,12H2,1-2H3,(H,39,41);5-6,9-12,14-15,23,25H,4,7-8,13H2,1-3H3,(H,37,40);3-4,7-11,13-14,23,25H,5-6,12H2,1-2H3,(H,37,39)/t3*23-,25+/m111/s1
• InChIKey: OAAWIEXOAJDIJD-UHFZGFDFSA-N
• XLogP: 23.92
• TPSA: 321.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.82
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate?

The IUPAC name of [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate (CID 159934367) is [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate.

What is the SMILES notation for [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate?

The canonical SMILES for [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate is CCCOc1ncc(NC(=O)O[C@@H]2CCC(F)(F)C[C@@H]2Oc2cc3sc(-c4cc(Cl)cc5cc(OC)cnc45)nc3cc2F)cn1.CCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(C)nc5)cc4s3)cc(C)cc2n1.COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5ccc(C)nc5)cc4s3)cc(Cl)cc2c1.

What is the InChIKey of [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate?

The InChIKey is OAAWIEXOAJDIJD-UHFZGFDFSA-N. The full InChI is InChI=1S/C31H27ClF3N5O5S.C31H28F3N5O4S.C30H24ClF3N4O4S/c1-3-6-43-29-37-13-18(14-38-29)39-30(41)45-23-4-5-31(34,35)12-25(23)44-24-11-26-22(10-21(24)33)40-28(46-26)20-9-17(32)7-16-8-19(42-2)15-36-27(16)20;1-4-41-27-15-36-28-19(9-16(2)10-22(28)38-27)29-39-21-11-20(32)24(12-26(21)44-29)42-25-13-31(33,34)8-7-23(25)43-30(40)37-18-6-5-17(3)35-14-18;1-15-3-4-18(13-35-15)37-29(39)42-23-5-6-30(33,34)12-25(23)41-24-11-26-22(10-21(24)32)38-28(43-26)20-9-17(31)7-16-8-19(40-2)14-36-27(16)20/h7-11,13-15,23,25H,3-6,12H2,1-2H3,(H,39,41);5-6,9-12,14-15,23,25H,4,7-8,13H2,1-3H3,(H,37,40);3-4,7-11,13-14,23,25H,5-6,12H2,1-2H3,(H,37,39)/t3*23-,25+/m111/s1.

What are the key properties of [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate?

[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate has a molecular weight of 1926.82 g/mol, XLogP of 23.92, 22 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate;[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-propoxypyrimidin-5-yl)carbamate;[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(6-methyl-3-pyridinyl)carbamate is sourced from PubChem (CID 159934367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).