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

C23H26ClN3O2S — CID 53366916

IUPAC2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26ClN3O2S/c1-4-5-13-29-19-11-9-16(10-12-19)21-22(27-23(2,3)26-21)30-15-20(28)25-18-8-6-7-17(24)14-18/h6-12,14H,4-5,13,15H2,1-3H3,(H,25,28)
InChIKeyFNAWITHTLDNACE-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.83
Rot. Bonds8

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

2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide (PubChem CID 53366916) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide
PubChem CID53366916
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide
SMILESCCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26ClN3O2S/c1-4-5-13-29-19-11-9-16(10-12-19)21-22(27-23(2,3)26-21)30-15-20(28)25-18-8-6-7-17(24)14-18/h6-12,14H,4-5,13,15H2,1-3H3,(H,25,28)
InChIKeyFNAWITHTLDNACE-UHFFFAOYSA-N
XLogP5.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.83
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-fluoro-4-methoxyphenyl)acetamide
CID 53366961
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 53366930
2-[[2-(4-butoxyphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 53366978
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207322
2-(3-chloroanilino)-N-(3-heptoxyphenyl)acetamide
CID 54809292
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040512
3-(4-tert-butylphenoxy)-N-(3-chlorophenyl)propanamide
CID 2408222
2-[[2-(4-fluorophenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 22428579

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide (CID 53366916) is 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide is CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
The InChIKey is FNAWITHTLDNACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-4-5-13-29-19-11-9-16(10-12-19)21-22(27-23(2,3)26-21)30-15-20(28)25-18-8-6-7-17(24)14-18/h6-12,14H,4-5,13,15H2,1-3H3,(H,25,28).
What are the key properties of 2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide?
2-[5-(4-butoxyphenyl)-2,2-dimethylimidazol-4-yl]sulfanyl-N-(3-chlorophenyl)acetamide has a molecular weight of 444.00 g/mol, XLogP of 5.83, 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-(3-chlorophenyl)acetamide is sourced from PubChem (CID 53366916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).