3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide

C21H21FN4O3S — CID 37356551

IUPAC3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cccc(CNC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4O3S/c1-29-13-19(27)25-16-5-3-4-14(10-16)11-23-20(28)18-12-24-21(30-2)26(18)17-8-6-15(22)7-9-17/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyGIPOBYZMXJYFHX-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.25
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide

3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 37356551) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide
PubChem CID37356551
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCOCC(=O)Nc1cccc(CNC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4O3S/c1-29-13-19(27)25-16-5-3-4-14(10-16)11-23-20(28)18-12-24-21(30-2)26(18)17-8-6-15(22)7-9-17/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyGIPOBYZMXJYFHX-UHFFFAOYSA-N
XLogP3.25
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 24645121
3-(4-fluorophenyl)-N-(3-hydroxyphenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78797233
N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55873892
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 18124114
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxamide
CID 24642187
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
2-methylsulfanyl-3-phenyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazole-4-carboxamide
CID 46477193
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
CID 55647157
3-(4-fluorophenyl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55671983
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide (CID 37356551) is 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide is COCC(=O)Nc1cccc(CNC(=O)c2cnc(SC)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is GIPOBYZMXJYFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-29-13-19(27)25-16-5-3-4-14(10-16)11-23-20(28)18-12-24-21(30-2)26(18)17-8-6-15(22)7-9-17/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,27).
What are the key properties of 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide?
3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 37356551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).