2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C19H21N3O4S — CID 59792471

IUPAC2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCC2COCCO2)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H21N3O4S/c1-13-17(12-27(23)19-21-15-4-2-3-5-16(15)22-19)20-7-6-18(13)26-11-14-10-24-8-9-25-14/h2-7,14H,8-12H2,1H3,(H,21,22)
InChIKeyZFGZBPYGWYDFGS-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.37
Rot. Bonds6

About 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 59792471) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID59792471
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCc1c(OCC2COCCO2)ccnc1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H21N3O4S/c1-13-17(12-27(23)19-21-15-4-2-3-5-16(15)22-19)20-7-6-18(13)26-11-14-10-24-8-9-25-14/h2-7,14H,8-12H2,1H3,(H,21,22)
InChIKeyZFGZBPYGWYDFGS-UHFFFAOYSA-N
XLogP2.37
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole with MolForge

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Related Compounds

[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
CID 67620713
CID 67620713
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
C18H21N3NaO3S
CID 131849629
2-[[3-methyl-4-[2-(1,4,8-trioxaspiro[4.5]decan-3-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 24882995
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-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017485
2-(((4-((2-(Fluoromethyl)-1,3-dioxolan-2-yl)methoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)-1h-benzimidazole sodium salt
CID 66776486
methanamine;2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 142854195

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 59792471) is 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is Cc1c(OCC2COCCO2)ccnc1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is ZFGZBPYGWYDFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-17(12-27(23)19-21-15-4-2-3-5-16(15)22-19)20-7-6-18(13)26-11-14-10-24-8-9-25-14/h2-7,14H,8-12H2,1H3,(H,21,22).
What are the key properties of 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 387.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,4-dioxan-2-ylmethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 59792471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).