[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate

C86H69ClF10N18O13S3 — CID 157389868

About [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 157389868) has the molecular formula C86H69ClF10N18O13S3 and a molecular weight of 1884.24 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 157389868
• Molecular Formula: C86H69ClF10N18O13S3
• Molecular Weight: 1884.24 g/mol
• Exact Mass: 1882.40
• IUPAC Name: [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 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.COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC(F)(F)C[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2c1.COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)C(F)(F)F)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H25F4N7O5S.C28H21ClF3N5O4S.C28H23F3N6O4S/c1-14-6-17(26-20(7-14)39-25(44-3)12-37-26)27-40-19-8-18(31)22(9-24(19)47-27)45-23-13-41(28(42)30(32,33)34)5-4-21(23)46-29(43)38-16-10-35-15(2)36-11-16;1-13-33-10-16(11-34-13)36-27(38)41-23-9-28(31,32)8-22(23)40-21-7-24-20(6-19(21)30)37-26(42-24)18-5-15(29)3-14-4-17(39-2)12-35-25(14)18;1-13-4-16(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/h6-12,21,23H,4-5,13H2,1-3H3,(H,38,43);3-7,10-12,22-23H,8-9H2,1-2H3,(H,36,38);4-7,10-12,21-22H,8-9H2,1-3H3,(H,35,38)/t21-,23+;22-,23+;21-,22+/m011/s1
• InChIKey: BLWLAUXWGRJWQF-JAYXDWBRSA-N
• XLogP: 19.08
• TPSA: 371.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.24
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The IUPAC name of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate (CID 157389868) is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate.

What is the SMILES notation for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The canonical SMILES for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 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.COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC(F)(F)C[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2c1.COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CN(C(=O)C(F)(F)F)CC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is BLWLAUXWGRJWQF-JAYXDWBRSA-N. The full InChI is InChI=1S/C30H25F4N7O5S.C28H21ClF3N5O4S.C28H23F3N6O4S/c1-14-6-17(26-20(7-14)39-25(44-3)12-37-26)27-40-19-8-18(31)22(9-24(19)47-27)45-23-13-41(28(42)30(32,33)34)5-4-21(23)46-29(43)38-16-10-35-15(2)36-11-16;1-13-33-10-16(11-34-13)36-27(38)41-23-9-28(31,32)8-22(23)40-21-7-24-20(6-19(21)30)37-26(42-24)18-5-15(29)3-14-4-17(39-2)12-35-25(14)18;1-13-4-16(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/h6-12,21,23H,4-5,13H2,1-3H3,(H,38,43);3-7,10-12,22-23H,8-9H2,1-2H3,(H,36,38);4-7,10-12,21-22H,8-9H2,1-3H3,(H,35,38)/t21-,23+;22-,23+;21-,22+/m011/s1.

What are the key properties of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate?

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 1884.24 g/mol, XLogP of 19.08, 18 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] 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;[(3R,4S)-3-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 157389868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).