CAS 117977-21-6|2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazole|2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole|2-({[4-(3-methoxypr...

General Information

Structure

Molecular Formula

C₁₈H₂₁N₃O₂S

Molecular Mass

343.44324

Exact Mass

343.13544793

Charge

InChI

InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)

InChIKey

BSXAHDOWMOSVAP-UHFFFAOYSA-N

Canonic Smiles

COCCCOc1ccnc(c1C)CSc1nc2c([nH]1)cccc2

Isomeric Smiles

c1(nc2c([nH]1)cccc2)SCc1c(c(ccn1)OCCCOC)C

Calculated Properties

JChem

Acid pKa

10.421231

H Acceptors

H Donor

LogD (pH = 5.5)

2.5183535

LogD (pH = 7.4)

3.1937652

Log P

3.2176442

Molar Refractivity

96.6951

Polarizability

38.75045

Polar Surface Area

60.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazoleRabeprazole SulfideH 295/43Rabeprazole Thioether2-[[[3-Methyl-4-(3-methoxypropoxy)-2-pyridyl]methyl]thio]-1H-benzimidazole2-{[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl]-methythio}-1H-benzimidazole

IUPAC Traditional name

2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole

IUPAC name

2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole

Names and Identifiers

Registration numbers

CAS Number

117977-21-6

PubChem CID

9949996

PubChem SID

162035612