[(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

C30H24ClF3N4O4S — CID 159934368

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-(6-methyl-3-pyridinyl)carbamate (PubChem CID 159934368) has the molecular formula C30H24ClF3N4O4S and a molecular weight of 629.06 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.

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
• PubChem CID: 159934368
• Molecular Formula: C30H24ClF3N4O4S
• Molecular Weight: 629.06 g/mol
• Exact Mass: 628.12
• 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
• SMILES: 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/C30H24ClF3N4O4S/c1-15-3-4-18(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/h3-4,7-11,13-14,23,25H,5-6,12H2,1-2H3,(H,37,39)/t23-,25+/m1/s1
• InChIKey: UICRKSDRLPWMAV-NOZRDPDXSA-N
• XLogP: 8.20
• TPSA: 95.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.06
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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?

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 (CID 159934368) 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.

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?

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 is 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?

The InChIKey is UICRKSDRLPWMAV-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H24ClF3N4O4S/c1-15-3-4-18(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/h3-4,7-11,13-14,23,25H,5-6,12H2,1-2H3,(H,37,39)/t23-,25+/m1/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-(6-methyl-3-pyridinyl)carbamate has a molecular weight of 629.06 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 159934368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).