[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C31H28F3N5O6S — CID 134182455

About [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 134182455) has the molecular formula C31H28F3N5O6S and a molecular weight of 655.66 g/mol. Its IUPAC name is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• PubChem CID: 134182455
• Molecular Formula: C31H28F3N5O6S
• Molecular Weight: 655.66 g/mol
• Exact Mass: 655.17
• IUPAC Name: [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2c1
• InChI: InChI=1S/C31H28F3N5O6S/c1-16-7-17-9-19(42-2)15-35-27(17)20(8-16)28-39-22-10-21(32)24(11-26(22)46-28)44-25-12-31(33,34)4-3-23(25)45-30(41)38-18-13-36-29(37-14-18)43-6-5-40/h7-11,13-15,23,25,40H,3-6,12H2,1-2H3,(H,38,41)/t23-,25+/m1/s1
• InChIKey: DYOYQRAORITXEM-NOZRDPDXSA-N
• XLogP: 6.31
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The IUPAC name of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 134182455) is [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

What is the SMILES notation for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The canonical SMILES for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2c1.

What is the InChIKey of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The InChIKey is DYOYQRAORITXEM-NOZRDPDXSA-N. The full InChI is InChI=1S/C31H28F3N5O6S/c1-16-7-17-9-19(42-2)15-35-27(17)20(8-16)28-39-22-10-21(32)24(11-26(22)46-28)44-25-12-31(33,34)4-3-23(25)45-30(41)38-18-13-36-29(37-14-18)43-6-5-40/h7-11,13-15,23,25,40H,3-6,12H2,1-2H3,(H,38,41)/t23-,25+/m1/s1.

What are the key properties of [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

[(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 655.66 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-4,4-difluoro-2-[[5-fluoro-2-(3-methoxy-6-methylquinolin-8-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134182455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).