2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide

C22H25N3O3S — CID 40669999

IUPAC2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
SMILESCOc1ccccc1OCCNC(=O)CSc1nccn1-c1cc(C)cc(C)c1
InChIInChI=1S/C22H25N3O3S/c1-16-12-17(2)14-18(13-16)25-10-8-24-22(25)29-15-21(26)23-9-11-28-20-7-5-4-6-19(20)27-3/h4-8,10,12-14H,9,11,15H2,1-3H3,(H,23,26)
InChIKeyLDESNMBJYQNNDQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.79
Rot. Bonds9

About 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide (PubChem CID 40669999) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
PubChem CID40669999
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
SMILESCOc1ccccc1OCCNC(=O)CSc1nccn1-c1cc(C)cc(C)c1
InChIInChI=1S/C22H25N3O3S/c1-16-12-17(2)14-18(13-16)25-10-8-24-22(25)29-15-21(26)23-9-11-28-20-7-5-4-6-19(20)27-3/h4-8,10,12-14H,9,11,15H2,1-3H3,(H,23,26)
InChIKeyLDESNMBJYQNNDQ-UHFFFAOYSA-N
XLogP3.79
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8828725
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4166755
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
N-[2-(4-ethoxyphenoxy)ethyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40670318
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40665339
N-[2-(2-methoxyphenyl)ethyl]-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 40661407
3-[[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-N-propan-2-ylpropanamide
CID 55599705
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-imidazol-1-ylpropyl)acetamide
CID 86977798
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 51488308
N-[2-(2-methoxyphenoxy)ethyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40750135
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 24578161
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide (CID 40669999) is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide is COc1ccccc1OCCNC(=O)CSc1nccn1-c1cc(C)cc(C)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
The InChIKey is LDESNMBJYQNNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-12-17(2)14-18(13-16)25-10-8-24-22(25)29-15-21(26)23-9-11-28-20-7-5-4-6-19(20)27-3/h4-8,10,12-14H,9,11,15H2,1-3H3,(H,23,26).
What are the key properties of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide?
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[2-(2-methoxyphenoxy)ethyl]acetamide is sourced from PubChem (CID 40669999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).