[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate

C29H26FN5O4S — CID 134182508

IUPAC[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCCC[C@H]5OC(=O)Nc5cccnc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H26FN5O4S/c1-16-10-18(27-21(11-16)34-26(37-2)15-32-27)28-35-20-12-19(30)24(13-25(20)40-28)38-22-7-3-4-8-23(22)39-29(36)33-17-6-5-9-31-14-17/h5-6,9-15,22-23H,3-4,7-8H2,1-2H3,(H,33,36)/t22-,23+/m0/s1
InChIKeyLTVZKNKHJIFMKU-XZOQPEGZSA-N
MW559.62 g/mol
LogP6.70
Rot. Bonds6

About [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate (PubChem CID 134182508) has the molecular formula C29H26FN5O4S and a molecular weight of 559.62 g/mol. Its IUPAC name is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate.

Molecular Properties

Compound Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate
PubChem CID134182508
Molecular FormulaC29H26FN5O4S
Molecular Weight559.62 g/mol
Exact Mass559.17
IUPAC Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCCC[C@H]5OC(=O)Nc5cccnc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C29H26FN5O4S/c1-16-10-18(27-21(11-16)34-26(37-2)15-32-27)28-35-20-12-19(30)24(13-25(20)40-28)38-22-7-3-4-8-23(22)39-29(36)33-17-6-5-9-31-14-17/h5-6,9-15,22-23H,3-4,7-8H2,1-2H3,(H,33,36)/t22-,23+/m0/s1
InChIKeyLTVZKNKHJIFMKU-XZOQPEGZSA-N
XLogP6.70
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate?
The IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate (CID 134182508) is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate.
What is the SMILES notation for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate?
The canonical SMILES for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCCC[C@H]5OC(=O)Nc5cccnc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate?
The InChIKey is LTVZKNKHJIFMKU-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H26FN5O4S/c1-16-10-18(27-21(11-16)34-26(37-2)15-32-27)28-35-20-12-19(30)24(13-25(20)40-28)38-22-7-3-4-8-23(22)39-29(36)33-17-6-5-9-31-14-17/h5-6,9-15,22-23H,3-4,7-8H2,1-2H3,(H,33,36)/t22-,23+/m0/s1.
What are the key properties of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate?
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate has a molecular weight of 559.62 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclohexyl] N-pyridin-3-ylcarbamate is sourced from PubChem (CID 134182508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).