2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole

C22H27N3O4S — CID 59792413

IUPAC2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(S(=O)Cc3nccc(OCCC4COC(C)(C)O4)c3C)[nH]c2c1
InChIInChI=1S/C22H27N3O4S/c1-14-5-6-17-18(11-14)25-21(24-17)30(26)13-19-15(2)20(7-9-23-19)27-10-8-16-12-28-22(3,4)29-16/h5-7,9,11,16H,8,10,12-13H2,1-4H3,(H,24,25)
InChIKeySJONJXGDLWZZAE-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.80
Rot. Bonds7

About 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole

2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole (PubChem CID 59792413) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole
PubChem CID59792413
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(S(=O)Cc3nccc(OCCC4COC(C)(C)O4)c3C)[nH]c2c1
InChIInChI=1S/C22H27N3O4S/c1-14-5-6-17-18(11-14)25-21(24-17)30(26)13-19-15(2)20(7-9-23-19)27-10-8-16-12-28-22(3,4)29-16/h5-7,9,11,16H,8,10,12-13H2,1-4H3,(H,24,25)
InChIKeySJONJXGDLWZZAE-UHFFFAOYSA-N
XLogP3.80
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017485
sodium;2-[[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-fluoro-1H-benzimidazole;hydride
CID 173017449
2-[[3-methyl-4-[2-(1,4,8-trioxaspiro[4.5]decan-3-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 24882995
sodium;hydride;2-[[4-(2-methoxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 173309556
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017431
2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 59792471
C18H21N3NaO3S
CID 131849629
1-[2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3-methyl-4-pyridinyl]oxy]ethyl]pyrrole-2,5-diol
CID 54356492
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole?
The IUPAC name of 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole (CID 59792413) is 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole is Cc1ccc2nc(S(=O)Cc3nccc(OCCC4COC(C)(C)O4)c3C)[nH]c2c1.
What is the InChIKey of 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole?
The InChIKey is SJONJXGDLWZZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14-5-6-17-18(11-14)25-21(24-17)30(26)13-19-15(2)20(7-9-23-19)27-10-8-16-12-28-22(3,4)29-16/h5-7,9,11,16H,8,10,12-13H2,1-4H3,(H,24,25).
What are the key properties of 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole?
2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole has a molecular weight of 429.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole is sourced from PubChem (CID 59792413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).