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

C28H25FN6O5S — CID 134182321

IUPAC[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C28H25FN6O5S/c1-14-7-16(26-19(8-14)34-25(38-2)13-32-26)27-35-18-9-17(29)22(10-23(18)41-27)39-20-3-4-21(20)40-28(37)33-15-11-30-24(5-6-36)31-12-15/h7-13,20-21,36H,3-6H2,1-2H3,(H,33,37)/t20-,21+/m1/s1
InChIKeyIUPRWIMPJMWNLX-RTWAWAEBSA-N
MW576.61 g/mol
LogP4.85
Rot. Bonds8

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

[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate (PubChem CID 134182321) has the molecular formula C28H25FN6O5S and a molecular weight of 576.61 g/mol. Its IUPAC name is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Name[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate
PubChem CID134182321
Molecular FormulaC28H25FN6O5S
Molecular Weight576.61 g/mol
Exact Mass576.16
IUPAC Name[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate
SMILESCOc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1
InChIInChI=1S/C28H25FN6O5S/c1-14-7-16(26-19(8-14)34-25(38-2)13-32-26)27-35-18-9-17(29)22(10-23(18)41-27)39-20-3-4-21(20)40-28(37)33-15-11-30-24(5-6-36)31-12-15/h7-13,20-21,36H,3-6H2,1-2H3,(H,33,37)/t20-,21+/m1/s1
InChIKeyIUPRWIMPJMWNLX-RTWAWAEBSA-N
XLogP4.85
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?
The IUPAC name of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate (CID 134182321) is [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate.
What is the SMILES notation for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?
The canonical SMILES for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1.
What is the InChIKey of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?
The InChIKey is IUPRWIMPJMWNLX-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H25FN6O5S/c1-14-7-16(26-19(8-14)34-25(38-2)13-32-26)27-35-18-9-17(29)22(10-23(18)41-27)39-20-3-4-21(20)40-28(37)33-15-11-30-24(5-6-36)31-12-15/h7-13,20-21,36H,3-6H2,1-2H3,(H,33,37)/t20-,21+/m1/s1.
What are the key properties of [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate?
[(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate has a molecular weight of 576.61 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134182321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).