CAS 183288-46-2

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Chemistry

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Also known as: 183288-46-2, 1-(2-aminocarbonylbenzofuran-5-yl)piperazine, 5-(1-piperazinyl)benzofuran-2-carboxamide, 2-benzofurancarboxamide, 5-(1-piperazinyl)-, 5-piperazin-1-yl-1-benzofuran-2-carboxamide, B67dwq6935

Molecular Formula

C₁₃H₁₅N₃O₂

Molecular Weight

245.28 g/mol

InChI Key

LLRGOAFFRRUFBM-UHFFFAOYSA-N

FDA UNII

B67DWQ6935

1 2D Structure

CAS 183288-46-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-piperazin-1-yl-1-benzofuran-2-carboxamide

2.1.2 InChI

InChI=1S/C13H15N3O2/c14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16/h1-2,7-8,15H,3-6H2,(H2,14,17)

2.1.3 InChI Key

LLRGOAFFRRUFBM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1)C2=CC3=C(C=C2)OC(=C3)C(=O)N

2.2 Other Identifiers

2.2.1 UNII

B67DWQ6935

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 183288-46-2

2. 1-(2-aminocarbonylbenzofuran-5-yl)piperazine

3. 5-(1-piperazinyl)benzofuran-2-carboxamide

4. 2-benzofurancarboxamide, 5-(1-piperazinyl)-

5. 5-piperazin-1-yl-1-benzofuran-2-carboxamide

6. B67dwq6935

7. 5-piperazin-1-ylbenzofuran-2-carboxamide

8. Unii-b67dwq6935

9. Schembl1322886

10. Dtxsid60431492

11. Bcp06221

12. Cs-m1252

13. Mfcd20486139

14. Zinc33975946

15. Akos015998995

16. Ac-25888

17. As-18904

18. Da-18283

19. Am20120671

20. Ft-0697868

21. 5-(piperazin-1-yl)-1-benzofuran-2-carboxamide

22. J-502932

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅N₃O₂
Molecular Weight	245.28 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	245.116426730 g/mol
Monoisotopic Mass	245.116426730 g/mol
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	317
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