[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate

C23H21FN4O4S — CID 139548242

IUPAC[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(N)=O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C23H21FN4O4S/c1-11-6-12(21-15(7-11)27-20(30-2)10-26-21)22-28-14-8-13(24)18(9-19(14)33-22)31-16-4-3-5-17(16)32-23(25)29/h6-10,16-17H,3-5H2,1-2H3,(H2,25,29)/t16-,17+/m0/s1
InChIKeyKSXYXYYMFYONLO-DLBZAZTESA-N
MW468.51 g/mol
LogP4.76
Rot. Bonds5

About [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate

[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate (PubChem CID 139548242) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate.

Molecular Properties

Compound Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate
PubChem CID139548242
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(N)=O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C23H21FN4O4S/c1-11-6-12(21-15(7-11)27-20(30-2)10-26-21)22-28-14-8-13(24)18(9-19(14)33-22)31-16-4-3-5-17(16)32-23(25)29/h6-10,16-17H,3-5H2,1-2H3,(H2,25,29)/t16-,17+/m0/s1
InChIKeyKSXYXYYMFYONLO-DLBZAZTESA-N
XLogP4.76
TPSA109.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]cyclopentyl] carbamate?
The IUPAC name of [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate (CID 139548242) is [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate.
What is the SMILES notation for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate?
The canonical SMILES for [(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@H]5CCC[C@H]5OC(N)=O)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]cyclopentyl] carbamate?
The InChIKey is KSXYXYYMFYONLO-DLBZAZTESA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-11-6-12(21-15(7-11)27-20(30-2)10-26-21)22-28-14-8-13(24)18(9-19(14)33-22)31-16-4-3-5-17(16)32-23(25)29/h6-10,16-17H,3-5H2,1-2H3,(H2,25,29)/t16-,17+/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]cyclopentyl] carbamate?
[(1R,2S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentyl] carbamate has a molecular weight of 468.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]cyclopentyl] carbamate is sourced from PubChem (CID 139548242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).