3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide

C21H21FN4O2S — CID 38007921

IUPAC3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2S/c1-14-4-8-16(9-5-14)24-19(27)13-25(2)20(28)18-12-23-21(29-3)26(18)17-10-6-15(22)7-11-17/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyHLNUYXLTYPXJHE-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.75
Rot. Bonds6

About 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide

3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 38007921) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide
PubChem CID38007921
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN4O2S/c1-14-4-8-16(9-5-14)24-19(27)13-25(2)20(28)18-12-23-21(29-3)26(18)17-10-6-15(22)7-11-17/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyHLNUYXLTYPXJHE-UHFFFAOYSA-N
XLogP3.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
3-(4-fluorophenyl)-N-methyl-2-methylsulfanyl-N-(pyridin-2-ylmethyl)imidazole-4-carboxamide
CID 55957769
N-ethyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78796401
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
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 24644526
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16577905
[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085299
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 9494044
3-(4-fluorophenyl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-2-methylsulfanylimidazole-4-carboxamide
CID 37356551
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide (CID 38007921) is 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is HLNUYXLTYPXJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-14-4-8-16(9-5-14)24-19(27)13-25(2)20(28)18-12-23-21(29-3)26(18)17-10-6-15(22)7-11-17/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide?
3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 38007921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).