CAS 202189-76-2

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Also known as: 202189-76-2, Bilastine its-1, 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methyl-ethyl]phenyl]ethyl 4-methylbenzenesulfonate, 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate, 2-[4-[2-(4,4-dimethyl-5h-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate, 4-[2-(4,5-dihydro-4,4-dimethyloxazol-2-yl)propan-2

Molecular Formula

C₂₃H₂₉NO₄S

Molecular Weight

415.5 g/mol

InChI Key

BGUOPDZOVDIWLE-UHFFFAOYSA-N

1 2D Structure

CAS 202189-76-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3

2.1.3 InChI Key

BGUOPDZOVDIWLE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=C(C=C2)C(C)(C)C3=NC(CO3)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 202189-76-2

2. Bilastine Its-1

3. 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methyl-ethyl]phenyl]ethyl 4-methylbenzenesulfonate

4. 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate

5. 2-[4-[2-(4,4-dimethyl-5h-1,3-oxazol-2-yl)propan-2-yl]phenyl]ethyl 4-methylbenzenesulfonate

6. 4-[2-(4,5-dihydro-4,4-dimethyloxazol-2-yl)propan-2

7. Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 1-(4-methylbenzenesulfonate)

8. 2-(4-(1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methylethyl)phenyl)ethyl 4-methylbenzenesulfonate

9. Dtxsid601111153

10. Bcp28170

11. Mfcd11046409

12. Zinc22016872

13. Ds-19752

14. Cs-0160873

15. D83844

16. 4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl4-methylbenzenesulfonate

17. 2-[4-[1-(4,4-dimethyl-5h-oxazol-2-yl)-1-methyl- Ethyl] Phenyl]ethyl 4-methylbenzenesulfonate

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉NO₄S
Molecular Weight	415.5 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	415.18172958 g/mol
Monoisotopic Mass	415.18172958 g/mol
Topological Polar Surface Area	73.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	676
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