2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide

C22H23FN4O2S — CID 647688

IUPAC2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
SMILESCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C22H23FN4O2S/c1-26-20(16-6-8-17(23)9-7-16)14-24-22(26)30-15-21(28)25-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,28)
InChIKeyMLIMTXWCEUAIBR-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.79
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide

2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 647688) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
PubChem CID647688
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
SMILESCn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C22H23FN4O2S/c1-26-20(16-6-8-17(23)9-7-16)14-24-22(26)30-15-21(28)25-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,28)
InChIKeyMLIMTXWCEUAIBR-UHFFFAOYSA-N
XLogP3.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide (CID 647688) is 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide is Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1N1CCOCC1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide?
The InChIKey is MLIMTXWCEUAIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-26-20(16-6-8-17(23)9-7-16)14-24-22(26)30-15-21(28)25-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,28).
What are the key properties of 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide?
2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 426.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1-methylimidazol-2-yl]sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 647688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).