2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide

C23H27N3O2S — CID 18282697

IUPAC2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-16-9-10-21(17(2)13-16)28-12-11-24-22(27)15-29-23-25-18(3)20(26-23)14-19-7-5-4-6-8-19/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyDTTJUXJTLJNVLL-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.21
Rot. Bonds9

About 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide

2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide (PubChem CID 18282697) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
PubChem CID18282697
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
SMILESCc1ccc(OCCNC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)c(C)c1
InChIInChI=1S/C23H27N3O2S/c1-16-9-10-21(17(2)13-16)28-12-11-24-22(27)15-29-23-25-18(3)20(26-23)14-19-7-5-4-6-8-19/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyDTTJUXJTLJNVLL-UHFFFAOYSA-N
XLogP4.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
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-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
The IUPAC name of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide (CID 18282697) is 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide is Cc1ccc(OCCNC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)c(C)c1.
What is the InChIKey of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
The InChIKey is DTTJUXJTLJNVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16-9-10-21(17(2)13-16)28-12-11-24-22(27)15-29-23-25-18(3)20(26-23)14-19-7-5-4-6-8-19/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide?
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide is sourced from PubChem (CID 18282697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).