2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide

C18H25N3OS — CID 2852104

IUPAC2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nccn1Cc1ccccc1
InChIInChI=1S/C18H25N3OS/c1-2-3-4-8-11-19-17(22)15-23-18-20-12-13-21(18)14-16-9-6-5-7-10-16/h5-7,9-10,12-13H,2-4,8,11,14-15H2,1H3,(H,19,22)
InChIKeyWOAREBPMQSPTOX-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.72
Rot. Bonds10

About 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide

2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide (PubChem CID 2852104) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide.

Molecular Properties

Compound Name2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide
PubChem CID2852104
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nccn1Cc1ccccc1
InChIInChI=1S/C18H25N3OS/c1-2-3-4-8-11-19-17(22)15-23-18-20-12-13-21(18)14-16-9-6-5-7-10-16/h5-7,9-10,12-13H,2-4,8,11,14-15H2,1H3,(H,19,22)
InChIKeyWOAREBPMQSPTOX-UHFFFAOYSA-N
XLogP3.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide?
The IUPAC name of 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide (CID 2852104) is 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide.
What is the SMILES notation for 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide?
The canonical SMILES for 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide is CCCCCCNC(=O)CSc1nccn1Cc1ccccc1.
What is the InChIKey of 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide?
The InChIKey is WOAREBPMQSPTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-3-4-8-11-19-17(22)15-23-18-20-12-13-21(18)14-16-9-6-5-7-10-16/h5-7,9-10,12-13H,2-4,8,11,14-15H2,1H3,(H,19,22).
What are the key properties of 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide?
2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide has a molecular weight of 331.48 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylimidazol-2-yl)sulfanyl-N-hexylacetamide is sourced from PubChem (CID 2852104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).