(1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol

C22H20FN3O4S — CID 134182423

IUPAC(1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC5CCC[C@H]5O)cc4s3)cc(CO)cc2n1
InChIInChI=1S/C22H20FN3O4S/c1-29-20-9-24-21-12(5-11(10-27)6-15(21)25-20)22-26-14-7-13(23)18(8-19(14)31-22)30-17-4-2-3-16(17)28/h5-9,16-17,27-28H,2-4,10H2,1H3/t16-,17?/m1/s1
InChIKeyOKIGDQLBWWLRQF-TZHYSIJRSA-N
MW441.48 g/mol
LogP3.84
Rot. Bonds5

About (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol

(1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol (PubChem CID 134182423) has the molecular formula C22H20FN3O4S and a molecular weight of 441.48 g/mol. Its IUPAC name is (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
PubChem CID134182423
Molecular FormulaC22H20FN3O4S
Molecular Weight441.48 g/mol
Exact Mass441.12
IUPAC Name(1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC5CCC[C@H]5O)cc4s3)cc(CO)cc2n1
InChIInChI=1S/C22H20FN3O4S/c1-29-20-9-24-21-12(5-11(10-27)6-15(21)25-20)22-26-14-7-13(23)18(8-19(14)31-22)30-17-4-2-3-16(17)28/h5-9,16-17,27-28H,2-4,10H2,1H3/t16-,17?/m1/s1
InChIKeyOKIGDQLBWWLRQF-TZHYSIJRSA-N
XLogP3.84
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
The IUPAC name of (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol (CID 134182423) is (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol.
What is the SMILES notation for (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
The canonical SMILES for (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol is COc1cnc2c(-c3nc4cc(F)c(OC5CCC[C@H]5O)cc4s3)cc(CO)cc2n1.
What is the InChIKey of (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
The InChIKey is OKIGDQLBWWLRQF-TZHYSIJRSA-N. The full InChI is InChI=1S/C22H20FN3O4S/c1-29-20-9-24-21-12(5-11(10-27)6-15(21)25-20)22-26-14-7-13(23)18(8-19(14)31-22)30-17-4-2-3-16(17)28/h5-9,16-17,27-28H,2-4,10H2,1H3/t16-,17?/m1/s1.
What are the key properties of (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
(1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol has a molecular weight of 441.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[5-fluoro-2-[7-(hydroxymethyl)-2-methoxyquinoxalin-5-yl]-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol is sourced from PubChem (CID 134182423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).