[(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate

C28H24FN5O5S — CID 134182301

IUPAC[(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC(=O)Nc5cccnc5)cc4s3)cc(CO)cc2n1
InChIInChI=1S/C28H24FN5O5S/c1-37-25-13-31-26-17(8-15(14-35)9-20(26)33-25)27-34-19-10-18(29)23(11-24(19)40-27)38-21-5-2-6-22(21)39-28(36)32-16-4-3-7-30-12-16/h3-4,7-13,21-22,35H,2,5-6,14H2,1H3,(H,32,36)/t21-,22+/m1/s1
InChIKeyLNOUCBSCKFXKAX-YADHBBJMSA-N
MW561.60 g/mol
LogP5.49
Rot. Bonds7

About [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate

[(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate (PubChem CID 134182301) has the molecular formula C28H24FN5O5S and a molecular weight of 561.60 g/mol. Its IUPAC name is [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate
PubChem CID134182301
Molecular FormulaC28H24FN5O5S
Molecular Weight561.60 g/mol
Exact Mass561.15
IUPAC Name[(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC(=O)Nc5cccnc5)cc4s3)cc(CO)cc2n1
InChIInChI=1S/C28H24FN5O5S/c1-37-25-13-31-26-17(8-15(14-35)9-20(26)33-25)27-34-19-10-18(29)23(11-24(19)40-27)38-21-5-2-6-22(21)39-28(36)32-16-4-3-7-30-12-16/h3-4,7-13,21-22,35H,2,5-6,14H2,1H3,(H,32,36)/t21-,22+/m1/s1
InChIKeyLNOUCBSCKFXKAX-YADHBBJMSA-N
XLogP5.49
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10730868, Ex. No. 68
CID 134182320
US10730868, Ex. No. 102
CID 134182325
US10730868, Ex. No. 66
CID 134182432
US10730868, Ex. No. 15
CID 134182455
US10730868, Ex. No. 19
CID 134182458
Rac-cis-2-((5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)benzo[d]thiazol-6-yl)oxy) cyclobutyl (2-methylpyrimidin-5-yl)carbamate
CID 134182464
US10730868, Ex. No. 73
CID 134182541
US10730868, Ex. No. 2
CID 139548254
US10730868, Ex. No. 6
CID 139548257
US10730868, Ex. No. 3
CID 139548326
US10730868, Ex. No. 7
CID 146555094
[(1S,5R)-5-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]-2,2-dimethylcyclopentyl] N-(2-methylpyrimidin-4-yl)carbamate
CID 162646586

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate?
The IUPAC name of [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate (CID 134182301) is [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate.
What is the SMILES notation for [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate?
The canonical SMILES for [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC(=O)Nc5cccnc5)cc4s3)cc(CO)cc2n1.
What is the InChIKey of [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate?
The InChIKey is LNOUCBSCKFXKAX-YADHBBJMSA-N. The full InChI is InChI=1S/C28H24FN5O5S/c1-37-25-13-31-26-17(8-15(14-35)9-20(26)33-25)27-34-19-10-18(29)23(11-24(19)40-27)38-21-5-2-6-22(21)39-28(36)32-16-4-3-7-30-12-16/h3-4,7-13,21-22,35H,2,5-6,14H2,1H3,(H,32,36)/t21-,22+/m1/s1.
What are the key properties of [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate?
[(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate has a molecular weight of 561.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-pyridin-3-ylcarbamate is sourced from PubChem (CID 134182301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).