[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate

C28H27FN6O6S — CID 139522556

IUPAC[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cncc(OCCO)c5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C28H27FN6O6S/c1-14-7-19(24-21(8-14)33-23(38-4)13-31-24)26-34-22-10-20(29)25(35-27(22)42-26)40-15(2)16(3)41-28(37)32-17-9-18(12-30-11-17)39-6-5-36/h7-13,15-16,36H,5-6H2,1-4H3,(H,32,37)/t15-,16+/m0/s1
InChIKeySGAVIWJJOHGOSQ-JKSUJKDBSA-N
MW594.63 g/mol
LogP4.93
Rot. Bonds10

About [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate

[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate (PubChem CID 139522556) has the molecular formula C28H27FN6O6S and a molecular weight of 594.63 g/mol. Its IUPAC name is [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate
PubChem CID139522556
Molecular FormulaC28H27FN6O6S
Molecular Weight594.63 g/mol
Exact Mass594.17
IUPAC Name[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cncc(OCCO)c5)nc4s3)cc(C)cc2n1
InChIInChI=1S/C28H27FN6O6S/c1-14-7-19(24-21(8-14)33-23(38-4)13-31-24)26-34-22-10-20(29)25(35-27(22)42-26)40-15(2)16(3)41-28(37)32-17-9-18(12-30-11-17)39-6-5-36/h7-13,15-16,36H,5-6H2,1-4H3,(H,32,37)/t15-,16+/m0/s1
InChIKeySGAVIWJJOHGOSQ-JKSUJKDBSA-N
XLogP4.93
TPSA150.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate?
The IUPAC name of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate (CID 139522556) is [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cncc(OCCO)c5)nc4s3)cc(C)cc2n1.
What is the InChIKey of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate?
The InChIKey is SGAVIWJJOHGOSQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C28H27FN6O6S/c1-14-7-19(24-21(8-14)33-23(38-4)13-31-24)26-34-22-10-20(29)25(35-27(22)42-26)40-15(2)16(3)41-28(37)32-17-9-18(12-30-11-17)39-6-5-36/h7-13,15-16,36H,5-6H2,1-4H3,(H,32,37)/t15-,16+/m0/s1.
What are the key properties of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate?
[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate has a molecular weight of 594.63 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-[5-(2-hydroxyethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 139522556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).