2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

C21H27N3O3S — CID 91222726

IUPAC2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C(C)C
InChIInChI=1S/C21H27N3O3S/c1-4-26-12-7-13-27-19-10-11-22-18(20(19)15(2)3)14-28(25)21-23-16-8-5-6-9-17(16)24-21/h5-6,8-11,15H,4,7,12-14H2,1-3H3,(H,23,24)
InChIKeyHDXCXORIUSARJU-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.19
Rot. Bonds10

About 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole

2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (PubChem CID 91222726) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
PubChem CID91222726
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
SMILESCCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C(C)C
InChIInChI=1S/C21H27N3O3S/c1-4-26-12-7-13-27-19-10-11-22-18(20(19)15(2)3)14-28(25)21-23-16-8-5-6-9-17(16)24-21/h5-6,8-11,15H,4,7,12-14H2,1-3H3,(H,23,24)
InChIKeyHDXCXORIUSARJU-UHFFFAOYSA-N
XLogP4.19
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 5029
C18H21N3NaO3S
CID 131849629
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
sodium;2-[[4-(2-butan-2-yloxyethoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydride
CID 173335838
CID 131708971
CID 131708971
CID 67620713
CID 67620713
2-[[4-[2-(2-chloroethoxy)ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 15166270
[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxymethanol
CID 154535970
2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;propan-2-amine
CID 50923452
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole (CID 91222726) is 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is CCOCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C(C)C.
What is the InChIKey of 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
The InChIKey is HDXCXORIUSARJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-26-12-7-13-27-19-10-11-22-18(20(19)15(2)3)14-28(25)21-23-16-8-5-6-9-17(16)24-21/h5-6,8-11,15H,4,7,12-14H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole?
2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole has a molecular weight of 401.53 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethoxypropoxy)-3-propan-2-yl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 91222726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).