[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate

C29H23ClF3N5O4S — CID 134182498

About [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate

[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182498) has the molecular formula C29H23ClF3N5O4S and a molecular weight of 630.05 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-(2-methylpyrimidin-5-yl)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-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134182498
• Molecular Formula: C29H23ClF3N5O4S
• Molecular Weight: 630.05 g/mol
• Exact Mass: 629.11
• IUPAC Name: [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C29H23ClF3N5O4S/c1-14-34-11-17(12-35-14)37-28(39)42-22-3-4-29(32,33)10-24(22)41-23-9-25-21(8-20(23)31)38-27(43-25)19-7-16(30)5-15-6-18(40-2)13-36-26(15)19/h5-9,11-13,22,24H,3-4,10H2,1-2H3,(H,37,39)/t22-,24+/m1/s1
• InChIKey: WUIHBBAENXJSNT-VWNXMTODSA-N
• XLogP: 7.59
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.05
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-methylpyrimidin-5-yl)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-(2-methylpyrimidin-5-yl)carbamate (CID 134182498) is [(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)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-(2-methylpyrimidin-5-yl)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-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(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-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is WUIHBBAENXJSNT-VWNXMTODSA-N. The full InChI is InChI=1S/C29H23ClF3N5O4S/c1-14-34-11-17(12-35-14)37-28(39)42-22-3-4-29(32,33)10-24(22)41-23-9-25-21(8-20(23)31)38-27(43-25)19-7-16(30)5-15-6-18(40-2)13-36-26(15)19/h5-9,11-13,22,24H,3-4,10H2,1-2H3,(H,37,39)/t22-,24+/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-(2-methylpyrimidin-5-yl)carbamate?

[(1R,2S)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 630.05 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).