[(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-[2-(hydroxymethyl)-4-pyridinyl]carbamate

C27H25FN6O5S — CID 139522708

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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]carbamate (PubChem CID 139522708) has the molecular formula C27H25FN6O5S and a molecular weight of 564.60 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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]carbamate
• PubChem CID: 139522708
• Molecular Formula: C27H25FN6O5S
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.16
• 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-[2-(hydroxymethyl)-4-pyridinyl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccnc(CO)c5)nc4s3)cc(C)cc2n1
• InChI: InChI=1S/C27H25FN6O5S/c1-13-7-18(23-20(8-13)32-22(37-4)11-30-23)25-33-21-10-19(28)24(34-26(21)40-25)38-14(2)15(3)39-27(36)31-16-5-6-29-17(9-16)12-35/h5-11,14-15,35H,12H2,1-4H3,(H,29,31,36)/t14-,15+/m0/s1
• InChIKey: CSQSRNVRRQSTOK-LSDHHAIUSA-N
• XLogP: 5.05
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]carbamate (CID 139522708) 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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5ccnc(CO)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-[2-(hydroxymethyl)-4-pyridinyl]carbamate?

The InChIKey is CSQSRNVRRQSTOK-LSDHHAIUSA-N. The full InChI is InChI=1S/C27H25FN6O5S/c1-13-7-18(23-20(8-13)32-22(37-4)11-30-23)25-33-21-10-19(28)24(34-26(21)40-25)38-14(2)15(3)39-27(36)31-16-5-6-29-17(9-16)12-35/h5-11,14-15,35H,12H2,1-4H3,(H,29,31,36)/t14-,15+/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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]carbamate has a molecular weight of 564.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-[2-(hydroxymethyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 139522708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).