6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole

C26H43N3OS — CID 4169699

IUPAC6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole
SMILESCCCCCCCCCCCCOc1ccc2nc(SCCN3CCCCC3)[nH]c2c1
InChIInChI=1S/C26H43N3OS/c1-2-3-4-5-6-7-8-9-10-14-20-30-23-15-16-24-25(22-23)28-26(27-24)31-21-19-29-17-12-11-13-18-29/h15-16,22H,2-14,17-21H2,1H3,(H,27,28)
InChIKeyXRKKAQHAXBGZKO-UHFFFAOYSA-N
MW445.72 g/mol
LogP7.44
Rot. Bonds16

About 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole

6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole (PubChem CID 4169699) has the molecular formula C26H43N3OS and a molecular weight of 445.72 g/mol. Its IUPAC name is 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole
PubChem CID4169699
Molecular FormulaC26H43N3OS
Molecular Weight445.72 g/mol
Exact Mass445.31
IUPAC Name6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole
SMILESCCCCCCCCCCCCOc1ccc2nc(SCCN3CCCCC3)[nH]c2c1
InChIInChI=1S/C26H43N3OS/c1-2-3-4-5-6-7-8-9-10-14-20-30-23-15-16-24-25(22-23)28-26(27-24)31-21-19-29-17-12-11-13-18-29/h15-16,22H,2-14,17-21H2,1H3,(H,27,28)
InChIKeyXRKKAQHAXBGZKO-UHFFFAOYSA-N
XLogP7.44
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]morpholine;dihydrochloride
CID 11349505
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
N,N-dimethyl-2-[(2-propylsulfanyl-3H-benzimidazol-5-yl)oxy]ethanamine
CID 70810022
1-(azocan-1-yl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 9018991
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 61385799
6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole
CID 18879565
4-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-2-methylmorpholin-3-one
CID 142757012
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534

Frequently Asked Questions

What is the IUPAC name of 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole (CID 4169699) is 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole is CCCCCCCCCCCCOc1ccc2nc(SCCN3CCCCC3)[nH]c2c1.
What is the InChIKey of 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole?
The InChIKey is XRKKAQHAXBGZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3OS/c1-2-3-4-5-6-7-8-9-10-14-20-30-23-15-16-24-25(22-23)28-26(27-24)31-21-19-29-17-12-11-13-18-29/h15-16,22H,2-14,17-21H2,1H3,(H,27,28).
What are the key properties of 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole?
6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole has a molecular weight of 445.72 g/mol, XLogP of 7.44, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecoxy-2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 4169699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).