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

C21H26N3NaO4S — CID 173017485

IUPACsodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
SMILESCc1c(OCCC2COC(C)(C)O2)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H-].[Na+]
InChIInChI=1S/C21H25N3O4S.Na.H/c1-14-18(13-29(25)20-23-16-6-4-5-7-17(16)24-20)22-10-8-19(14)26-11-9-15-12-27-21(2,3)28-15;;/h4-8,10,15H,9,11-13H2,1-3H3,(H,23,24);;/q;+1;-1
InChIKeyNPTROWVQYNQCDL-UHFFFAOYSA-N
MW439.51 g/mol
LogP0.61
Rot. Bonds7

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

sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride (PubChem CID 173017485) has the molecular formula C21H26N3NaO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride.

Molecular Properties

Compound Namesodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
PubChem CID173017485
Molecular FormulaC21H26N3NaO4S
Molecular Weight439.51 g/mol
Exact Mass439.15
IUPAC Namesodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
SMILESCc1c(OCCC2COC(C)(C)O2)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H-].[Na+]
InChIInChI=1S/C21H25N3O4S.Na.H/c1-14-18(13-29(25)20-23-16-6-4-5-7-17(16)24-20)22-10-8-19(14)26-11-9-15-12-27-21(2,3)28-15;;/h4-8,10,15H,9,11-13H2,1-3H3,(H,23,24);;/q;+1;-1
InChIKeyNPTROWVQYNQCDL-UHFFFAOYSA-N
XLogP0.61
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-methyl-1H-benzimidazole
CID 59792413
2-[[3-methyl-4-[2-(1,4,8-trioxaspiro[4.5]decan-3-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 24882995
sodium;2-[[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-6-fluoro-1H-benzimidazole;hydride
CID 173017449
disodium;hydride;2-[(S)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173085886
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
sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017429
potassium;hydride;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173145234
CID 67620713
CID 67620713
2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
C18H21N3NaO3S
CID 131849629
sodium;2-[[4-[(1-ethyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173017534

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The IUPAC name of sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride (CID 173017485) is sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride.
What is the SMILES notation for sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The canonical SMILES for sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride is Cc1c(OCCC2COC(C)(C)O2)ccnc1CS(=O)c1nc2ccccc2[nH]1.[H-].[Na+].
What is the InChIKey of sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
The InChIKey is NPTROWVQYNQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S.Na.H/c1-14-18(13-29(25)20-23-16-6-4-5-7-17(16)24-20)22-10-8-19(14)26-11-9-15-12-27-21(2,3)28-15;;/h4-8,10,15H,9,11-13H2,1-3H3,(H,23,24);;/q;+1;-1.
What are the key properties of sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride?
sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride has a molecular weight of 439.51 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride is sourced from PubChem (CID 173017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).