CAS 202189-81-9

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Also known as: 202189-81-9, Schembl21815504, 1h-benzimidazole, 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-, 2-[2-[4-[2-[4-(1h-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5h-1,3-oxazole, Dtxsid001108231, 2-(1-(4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan- 2-yl)phenethyl)piperidin-4-yl)-1h-benzo[d]imidazole

Molecular Formula

C₂₈H₃₆N₄O

Molecular Weight

444.6 g/mol

InChI Key

AGKQHLKOMIVKIV-UHFFFAOYSA-N

1 2D Structure

CAS 202189-81-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[4-[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2.1.2 InChI

InChI=1S/C28H36N4O/c1-27(2)19-33-26(31-27)28(3,4)22-11-9-20(10-12-22)13-16-32-17-14-21(15-18-32)25-29-23-7-5-6-8-24(23)30-25/h5-12,21H,13-19H2,1-4H3,(H,29,30)

2.1.3 InChI Key

AGKQHLKOMIVKIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(COC(=N1)C(C)(C)C2=CC=C(C=C2)CCN3CCC(CC3)C4=NC5=CC=CC=C5N4)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 202189-81-9

2. Schembl21815504

3. 1h-benzimidazole, 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-

4. 2-[2-[4-[2-[4-(1h-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4,4-dimethyl-5h-1,3-oxazole

5. Dtxsid001108231

6. 2-(1-(4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan- 2-yl)phenethyl)piperidin-4-yl)-1h-benzo[d]imidazole

7. 2-(1-(4-(2-(4,4-dimethyl-4,5-dihydrooxazol-2-yl)propan-2-yl)phenethyl)piperidin-4-yl)-1h-benzo[d]imidazole

8. 2-(2-(4-(2-(4-(1h-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)propan-2-yl)-4,4-dimethyl-4,5-dihydrooxazole

9. 2-[1-[2-[4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]phenyl]ethyl]-4-piperidinyl]-1h-benzimidazole

10. 2-[2-[4-[2-[4-(1h-benzimidazol-2-yl)piperidin-1-yl]ethyl]phenyl]propan-2-yl]-4, 4-dimethyl-5h-1, 3-oxazole

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₆N₄O
Molecular Weight	444.6 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	53.5
Heavy Atom Count	33
Formal Charge	0
Complexity	688
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