[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate

C28H22FN7O4S — CID 134182076

IUPAC[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C#N)cc2n1
InChIInChI=1S/C28H22FN7O4S/c1-14-31-11-16(12-32-14)34-28(37)40-22-5-3-4-21(22)39-23-9-24-19(8-18(23)29)36-27(41-24)17-6-15(10-30)7-20-26(17)33-13-25(35-20)38-2/h6-9,11-13,21-22H,3-5H2,1-2H3,(H,34,37)/t21-,22+/m1/s1
InChIKeyGGZLVWPFWZQBCH-YADHBBJMSA-N
MW571.59 g/mol
LogP5.57
Rot. Bonds6

About [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate

[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182076) has the molecular formula C28H22FN7O4S and a molecular weight of 571.59 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate
PubChem CID134182076
Molecular FormulaC28H22FN7O4S
Molecular Weight571.59 g/mol
Exact Mass571.14
IUPAC Name[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C#N)cc2n1
InChIInChI=1S/C28H22FN7O4S/c1-14-31-11-16(12-32-14)34-28(37)40-22-5-3-4-21(22)39-23-9-24-19(8-18(23)29)36-27(41-24)17-6-15(10-30)7-20-26(17)33-13-25(35-20)38-2/h6-9,11-13,21-22H,3-5H2,1-2H3,(H,34,37)/t21-,22+/m1/s1
InChIKeyGGZLVWPFWZQBCH-YADHBBJMSA-N
XLogP5.57
TPSA145.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate?
The IUPAC name of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134182076) is [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate.
What is the SMILES notation for [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate?
The canonical SMILES for [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CCC[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(C#N)cc2n1.
What is the InChIKey of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate?
The InChIKey is GGZLVWPFWZQBCH-YADHBBJMSA-N. The full InChI is InChI=1S/C28H22FN7O4S/c1-14-31-11-16(12-32-14)34-28(37)40-22-5-3-4-21(22)39-23-9-24-19(8-18(23)29)36-27(41-24)17-6-15(10-30)7-20-26(17)33-13-25(35-20)38-2/h6-9,11-13,21-22H,3-5H2,1-2H3,(H,34,37)/t21-,22+/m1/s1.
What are the key properties of [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate?
[(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 571.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[2-(7-cyano-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).