(1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol

C22H20FN3O3S — CID 134182460

IUPAC(1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC5CCC[C@@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C22H20FN3O3S/c1-11-6-12(21-15(7-11)25-20(28-2)10-24-21)22-26-14-8-13(23)18(9-19(14)30-22)29-17-5-3-4-16(17)27/h6-10,16-17,27H,3-5H2,1-2H3/t16-,17?/m0/s1
InChIKeyBKOQMWRIWQQEJF-BHWOMJMDSA-N
MW425.49 g/mol
LogP4.65
Rot. Bonds4

About (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol

(1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol (PubChem CID 134182460) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
PubChem CID134182460
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Name(1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol
SMILESCOc1cnc2c(-c3nc4cc(F)c(OC5CCC[C@@H]5O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C22H20FN3O3S/c1-11-6-12(21-15(7-11)25-20(28-2)10-24-21)22-26-14-8-13(23)18(9-19(14)30-22)29-17-5-3-4-16(17)27/h6-10,16-17,27H,3-5H2,1-2H3/t16-,17?/m0/s1
InChIKeyBKOQMWRIWQQEJF-BHWOMJMDSA-N
XLogP4.65
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
The IUPAC name of (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol (CID 134182460) is (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol.
What is the SMILES notation for (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
The canonical SMILES for (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol is COc1cnc2c(-c3nc4cc(F)c(OC5CCC[C@@H]5O)cc4s3)cc(C)cc2n1.
What is the InChIKey of (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
The InChIKey is BKOQMWRIWQQEJF-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-11-6-12(21-15(7-11)25-20(28-2)10-24-21)22-26-14-8-13(23)18(9-19(14)30-22)29-17-5-3-4-16(17)27/h6-10,16-17,27H,3-5H2,1-2H3/t16-,17?/m0/s1.
What are the key properties of (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol?
(1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol has a molecular weight of 425.49 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]cyclopentan-1-ol is sourced from PubChem (CID 134182460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).