[(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate

C30H27F3N6O4S — CID 134182069

About [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-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-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182069) has the molecular formula C30H27F3N6O4S and a molecular weight of 624.65 g/mol. Its IUPAC name is [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-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-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134182069
• Molecular Formula: C30H27F3N6O4S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.18
• IUPAC Name: [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: CCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C30H27F3N6O4S/c1-4-41-26-14-36-27-18(7-15(2)8-21(27)38-26)28-39-20-9-19(31)23(10-25(20)44-28)42-24-11-30(32,33)6-5-22(24)43-29(40)37-17-12-34-16(3)35-13-17/h7-10,12-14,22,24H,4-6,11H2,1-3H3,(H,37,40)/t22-,24+/m1/s1
• InChIKey: IVEKHLKWPAYNFU-VWNXMTODSA-N
• XLogP: 7.04
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-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-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134182069) is [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-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-(2-ethoxy-7-methylquinoxalin-5-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-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate is CCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CC(F)(F)CC[C@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is IVEKHLKWPAYNFU-VWNXMTODSA-N. The full InChI is InChI=1S/C30H27F3N6O4S/c1-4-41-26-14-36-27-18(7-15(2)8-21(27)38-26)28-39-20-9-19(31)23(10-25(20)44-28)42-24-11-30(32,33)6-5-22(24)43-29(40)37-17-12-34-16(3)35-13-17/h7-10,12-14,22,24H,4-6,11H2,1-3H3,(H,37,40)/t22-,24+/m1/s1.

What are the key properties of [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-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-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 624.65 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclohexyl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).