2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide

C24H28FN3O3S — CID 53366961

IUPAC2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C24H28FN3O3S/c1-5-6-13-31-18-10-7-16(8-11-18)22-23(28-24(2,3)27-22)32-15-21(29)26-17-9-12-20(30-4)19(25)14-17/h7-12,14H,5-6,13,15H2,1-4H3,(H,26,29)
InChIKeyLMKHPDJYILLVST-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.32
Rot. Bonds9

About 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide

2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 53366961) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID53366961
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C24H28FN3O3S/c1-5-6-13-31-18-10-7-16(8-11-18)22-23(28-24(2,3)27-22)32-15-21(29)26-17-9-12-20(30-4)19(25)14-17/h7-12,14H,5-6,13,15H2,1-4H3,(H,26,29)
InChIKeyLMKHPDJYILLVST-UHFFFAOYSA-N
XLogP5.32
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.32
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

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-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 53366930
2-[5-(4-bromophenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 22428883
N-(3-chloro-4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744559
N-(3,4-dichlorophenyl)-2-(2,2-dimethyl-5-phenylimidazol-4-yl)sulfanylacetamide
CID 22428668
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-[[8-ethyl-2-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 50744627
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907967
2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 22428579
N-(3,4-difluorophenyl)-2-[[2-(4-fluorophenyl)-8-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
CID 50744689
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316952

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide (CID 53366961) is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide is CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is LMKHPDJYILLVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-5-6-13-31-18-10-7-16(8-11-18)22-23(28-24(2,3)27-22)32-15-21(29)26-17-9-12-20(30-4)19(25)14-17/h7-12,14H,5-6,13,15H2,1-4H3,(H,26,29).
What are the key properties of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide?
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 457.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 53366961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).