N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C21H20F2N4O2S — CID 56500100

IUPACN-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O2S/c1-30-21-24-13-19(27(21)16-5-2-14(22)3-6-16)20(28)25-15-4-7-18(17(23)12-15)26-8-10-29-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,25,28)
InChIKeyOMMQIRNNLMDKQA-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.96
Rot. Bonds5

About N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 56500100) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID56500100
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC NameN-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H20F2N4O2S/c1-30-21-24-13-19(27(21)16-5-2-14(22)3-6-16)20(28)25-15-4-7-18(17(23)12-15)26-8-10-29-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,25,28)
InChIKeyOMMQIRNNLMDKQA-UHFFFAOYSA-N
XLogP3.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
3-(4-fluorophenyl)-N-(3-hydroxyphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78797233
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55363401
N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16552781
N-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16548329
3-(4-fluorophenyl)-2-methylsulfanyl-N-quinolin-3-ylimidazole-4-carboxamide
CID 55515096
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55395244
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 33311148
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-morpholin-4-ylpyridine-4-carboxamide
CID 46968940
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 56500100) is N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)Nc2ccc(N3CCOCC3)c(F)c2)n1-c1ccc(F)cc1.
What is the InChIKey of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is OMMQIRNNLMDKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-30-21-24-13-19(27(21)16-5-2-14(22)3-6-16)20(28)25-15-4-7-18(17(23)12-15)26-8-10-29-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,25,28).
What are the key properties of N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 56500100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).