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Chemistry

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Also known as: Fusten, 14176-10-4, Cetiedil [inn], Cetiedilum [inn-latin], Einecs 238-028-2, Brn 1591408

Molecular Formula

C₂₀H₃₁NO₂S

Molecular Weight

349.5 g/mol

InChI Key

MMNICIJVQJJHHF-UHFFFAOYSA-N

FDA UNII

621RT200TO

1 2D Structure

Cetiedil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate

2.1.2 InChI

InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

2.1.3 InChI Key

MMNICIJVQJJHHF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3

2.2 Other Identifiers

2.2.1 UNII

621RT200TO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(hexahydro-1h-azepin-1-yl)ethyl Alpha-cyclohexyl-3-thiopheneacetate Citrate (1:1)

2. 3-thiopheneacetic Acid, Alpha-cyclohexyl-, 2-(hexahydro-1h-azepin-1-yl)ethyl Ester, Hydrochloride (1:1)

3. Cetiedil Citrate

4. Cetiedil Citrate (1:1)

5. Cetiedil Hydrochloride

6. Cetiedil Oxalate

7. Stratene

2.3.2 Depositor-Supplied Synonyms

1. Fusten

2. 14176-10-4

3. Cetiedil [inn]

4. Cetiedilum [inn-latin]

5. Einecs 238-028-2

6. Brn 1591408

7. 2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate

8. Chebi:34619

9. 621rt200to

10. Cetiedilum

11. Unii-621rt200to

12. 2-(1-azepanyl)ethyl 2-cyclohexyl-2-(3-thienyl)acetat

13. Cetiedil [mi]

14. Cetiedil [who-dd]

15. 2-(hexahydro-1h-azepin-1-yl)ethyl-alpha-cyclohexyl-3-thiopheneacetic Acid

16. Alpha-cyclohexyl-3-thiopheneacetic Acid, 2-(hexahydro-1h-azepin-1-yl)ethyl Ester

17. Schembl458084

18. Chembl419380

19. Dtxsid70864474

20. Db13753

21. 3-thiopheneacetic Acid, .alpha.-cyclohexyl-, 2-(hexahydro-1h-azepin-1-yl)ethyl Ester

22. 3-thiopheneacetic Acid, Alpha-cyclohexyl-, 2-(hexahydro-1h-azepin-1-yl)ethyl Ester

23. Nci60_021536

24. Q5065661

25. 2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(3-thienyl)acetate

26. 2-(hexahydro-1h-azepin-1-yl)ethyl .alpha.-cyclohexyl-3-thiopheneacetate

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₁NO₂S
Molecular Weight	349.5 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	349.20755041 g/mol
Monoisotopic Mass	349.20755041 g/mol
Topological Polar Surface Area	57.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	376
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	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antisickling Agents

Agents used to prevent or reverse the pathological events leading to sickling of erythrocytes in sickle cell conditions. (See all compounds classified as Antisickling Agents.)

Vasodilator Agents

Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)

4.2 ATC Code

C - Cardiovascular system

C04 - Peripheral vasodilators

C04A - Peripheral vasodilators

C04AX - Other peripheral vasodilators

C04AX26 - Cetiedil

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2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-3-ylacetate

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