2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide

C25H31N3O2S — CID 53366930

IUPAC2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C25H31N3O2S/c1-6-7-14-30-20-12-10-19(11-13-20)23-24(28-25(4,5)27-23)31-16-22(29)26-21-15-17(2)8-9-18(21)3/h8-13,15H,6-7,14,16H2,1-5H3,(H,26,29)
InChIKeyPHMRUQCEOXWGJO-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.79
Rot. Bonds8

About 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide

2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide (PubChem CID 53366930) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
PubChem CID53366930
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C25H31N3O2S/c1-6-7-14-30-20-12-10-19(11-13-20)23-24(28-25(4,5)27-23)31-16-22(29)26-21-15-17(2)8-9-18(21)3/h8-13,15H,6-7,14,16H2,1-5H3,(H,26,29)
InChIKeyPHMRUQCEOXWGJO-UHFFFAOYSA-N
XLogP5.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanylacetamide
CID 53366935
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 53366916
2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53366978
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 53366961
N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744575
4-butoxy-N-[2-(2,5-dimethylanilino)-2-oxoethyl]benzamide
CID 9314100
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7991934
2-[[5-(4-butoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19732559
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732992
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 50744497

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide (CID 53366930) is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide is CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is PHMRUQCEOXWGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-6-7-14-30-20-12-10-19(11-13-20)23-24(28-25(4,5)27-23)31-16-22(29)26-21-15-17(2)8-9-18(21)3/h8-13,15H,6-7,14,16H2,1-5H3,(H,26,29).
What are the key properties of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide?
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 437.61 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 53366930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).