3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol

C17H19N3O2S — CID 15166260

IUPAC3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol
SMILESCc1c(OCCCO)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H19N3O2S/c1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)
InChIKeyWKTPBAPTLLDMKZ-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.32
Rot. Bonds7

About 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol

3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol (PubChem CID 15166260) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol
PubChem CID15166260
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol
SMILESCc1c(OCCCO)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C17H19N3O2S/c1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)
InChIKeyWKTPBAPTLLDMKZ-UHFFFAOYSA-N
XLogP3.32
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol?
The IUPAC name of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol (CID 15166260) is 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol?
The canonical SMILES for 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol is Cc1c(OCCCO)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol?
The InChIKey is WKTPBAPTLLDMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-15(18-8-7-16(12)22-10-4-9-21)11-23-17-19-13-5-2-3-6-14(13)20-17/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20).
What are the key properties of 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol?
3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol has a molecular weight of 329.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 15166260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).