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CHEMISTRY

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Chemistry

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Also known as: 1185084-49-4, 2-[[3-methyl-4-[3-(trideuteriomethoxy)propoxy]pyridin-2-yl]methylsulfanyl]-1h-benzimidazole

Molecular Formula

C₁₈H₂₁N₃O₂S

Molecular Weight

346.5 g/mol

InChI Key

BSXAHDOWMOSVAP-BMSJAHLVSA-N

CAS 1185084-49-4

1 2D Structure

CAS 1185084-49-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[3-methyl-4-[3-(trideuteriomethoxy)propoxy]pyridin-2-yl]methylsulfanyl]-1H-benzimidazole

2.1.2 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)/i2D3

2.1.3 InChI Key

BSXAHDOWMOSVAP-BMSJAHLVSA-N

2.1.4 Canonical SMILES

CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCCCOC

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])OCCCOC1=C(C(=NC=C1)CSC2=NC3=CC=CC=C3N2)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1185084-49-4

2. 2-[[3-methyl-4-[3-(trideuteriomethoxy)propoxy]pyridin-2-yl]methylsulfanyl]-1h-benzimidazole

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁N₃O₂S
Molecular Weight	346.5 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	346.15427833 g/mol
Monoisotopic Mass	346.15427833 g/mol
Topological Polar Surface Area	85.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	374
Isotope Atom Count	3
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

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