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Chemistry

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Also known as: 769901-96-4, Capeserod [inn], Sl65.0155, 5-(8-amino-7-chloro-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-3-(1-phenethylpiperidin-4-yl)-1,3,4-oxadiazol-2(3h)-one, Unii-8163770l8p, 8163770l8p

Molecular Formula

C₂₃H₂₅ClN₄O₄

Molecular Weight

456.9 g/mol

InChI Key

MDBNTXARNGRHEV-UHFFFAOYSA-N

FDA UNII

8163770L8P

1 2D Structure

Capeserod

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-one

2.1.2 InChI

InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2

2.1.3 InChI Key

MDBNTXARNGRHEV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1N2C(=O)OC(=N2)C3=CC(=C(C4=C3OCCO4)N)Cl)CCC5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

8163770L8P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-(2-phenylethyl)-4-piperidinyl)-1,3,4-oxadiazol-2(3h)-one

2. Sl 65.0155

3. Sl-65.0155

4. Sl65.0155

2.3.2 Depositor-Supplied Synonyms

1. 769901-96-4

2. Capeserod [inn]

3. Sl65.0155

4. 5-(8-amino-7-chloro-2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-3-(1-phenethylpiperidin-4-yl)-1,3,4-oxadiazol-2(3h)-one

5. Unii-8163770l8p

6. 8163770l8p

7. 5-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2-one

8. 5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-1,3,4-oxadiazol-2(3h)-one

9. Sl650155

10. 5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-(2-phenylethyl)piperidin-4-yl)-1,3,4-oxadiazol-2(3h)-one

11. D09zqx

12. Gtpl29

13. Schembl4707724

14. Chembl2027925

15. Bdbm86038

16. Dtxsid60998277

17. Pdsp1_001263

18. Pdsp2_001247

19. Ft-0735661

20. A923297

21. Q27075681

22. 5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-2,3-dihydro-1,3,4-oxadiazol-2-one

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₅ClN₄O₄
Molecular Weight	456.9 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	89.6
Heavy Atom Count	32
Formal Charge	0
Complexity	696
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1