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

C16H21N3OS — CID 2849681

IUPAC2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide
SMILESCCCCNC(=O)CSc1nccn1Cc1ccccc1
InChIInChI=1S/C16H21N3OS/c1-2-3-9-17-15(20)13-21-16-18-10-11-19(16)12-14-7-5-4-6-8-14/h4-8,10-11H,2-3,9,12-13H2,1H3,(H,17,20)
InChIKeyLZGGVHAJPAPSHM-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.94
Rot. Bonds8

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

2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide (PubChem CID 2849681) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide.

Molecular Properties

Compound Name2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide
PubChem CID2849681
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide
SMILESCCCCNC(=O)CSc1nccn1Cc1ccccc1
InChIInChI=1S/C16H21N3OS/c1-2-3-9-17-15(20)13-21-16-18-10-11-19(16)12-14-7-5-4-6-8-14/h4-8,10-11H,2-3,9,12-13H2,1H3,(H,17,20)
InChIKeyLZGGVHAJPAPSHM-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.94
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-butylacetamide?
The IUPAC name of 2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide (CID 2849681) is 2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide.
What is the SMILES notation for 2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide?
The canonical SMILES for 2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide is CCCCNC(=O)CSc1nccn1Cc1ccccc1.
What is the InChIKey of 2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide?
The InChIKey is LZGGVHAJPAPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-3-9-17-15(20)13-21-16-18-10-11-19(16)12-14-7-5-4-6-8-14/h4-8,10-11H,2-3,9,12-13H2,1H3,(H,17,20).
What are the key properties of 2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide?
2-(1-benzylimidazol-2-yl)sulfanyl-N-butylacetamide has a molecular weight of 303.43 g/mol, XLogP of 2.94, 8 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-butylacetamide is sourced from PubChem (CID 2849681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).