Lobeglitazone sulfate

Synopsis, Chemistry

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Also known as: Ckd-501, Chembl3780740, 763108-62-9 (sulfate), 95c712e83p, 763108-62-9, 5-(4-(2-((6-(4-methoxyphenoxy)pyrimidin-4-yl)(methyl)amino)ethoxy)benzyl)thiazolidine-2,4-dione sulfate

Molecular Formula

C₂₄H₂₆N₄O₉S₂

Molecular Weight

578.6 g/mol

InChI Key

IFBYQAMJTBOBHB-UHFFFAOYSA-N

FDA UNII

95C712E83P

1 2D Structure

Lobeglitazone sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid

2.1.2 InChI

InChI=1S/C24H24N4O5S.H2O4S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20;1-5(2,3)4/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30);(H2,1,2,3,4)

2.1.3 InChI Key

IFBYQAMJTBOBHB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC(=NC=N3)OC4=CC=C(C=C4)OC.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

95C712E83P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ckd 501

2. Ckd-501

3. Ckd501

4. Lobeglitazone

2.3.2 Depositor-Supplied Synonyms

1. Ckd-501

2. Chembl3780740

3. 763108-62-9 (sulfate)

4. 95c712e83p

5. 763108-62-9

6. 5-(4-(2-((6-(4-methoxyphenoxy)pyrimidin-4-yl)(methyl)amino)ethoxy)benzyl)thiazolidine-2,4-dione Sulfate

7. Unii-95c712e83p

8. Ckd 501

9. Bdbm50152829

10. Lobeglitazone Sulfate [who-dd]

11. Sb16870

12. Q27271778

13. (+/-)-2,4-thiazolidinedione, 5-((4-(2-((6-(4-methoxyphenoxy)-4-pyrimidinyl)methylamino)ethoxy)phenyl)methyl)-, Sulfate (1:1)

14. 2,4-thiazolidinedione, 5-((4-(2-((6-(4-methoxyphenoxy)-4- Pyrimidinyl)methylamino)ethoxy)phenyl)methyl)-, Sulfate (1:1)

15. 2,4-thiazolidinedione, 5-((4-(2-((6-(4-methoxyphenoxy)-4-pyrimidinyl)methylamino)ethoxy)phenyl)methyl)-, Sulfate (1:1)

16. 5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methylamino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric Acid

2.4 Create Date

2007-03-07

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₆N₄O₉S₂
Molecular Weight	578.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	10
Exact Mass	578.11412077 g/mol
Monoisotopic Mass	578.11412077 g/mol
Topological Polar Surface Area	211 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	751
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2