N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C17H23FN4O3S2 — CID 55693544

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O3S2/c1-4-27(24,25)21(2)11-5-10-19-16(23)15-12-20-17(26-3)22(15)14-8-6-13(18)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,23)
InChIKeyYJIZKWXRZKNVJW-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.13
Rot. Bonds9

About N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 55693544) has the molecular formula C17H23FN4O3S2 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID55693544
Molecular FormulaC17H23FN4O3S2
Molecular Weight414.53 g/mol
Exact Mass414.12
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCCS(=O)(=O)N(C)CCCNC(=O)c1cnc(SC)n1-c1ccc(F)cc1
InChIInChI=1S/C17H23FN4O3S2/c1-4-27(24,25)21(2)11-5-10-19-16(23)15-12-20-17(26-3)22(15)14-8-6-13(18)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,23)
InChIKeyYJIZKWXRZKNVJW-UHFFFAOYSA-N
XLogP2.13
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-oxo-2-(propylamino)ethyl]imidazole-4-carboxamide
CID 24642187
N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 24643882
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55973799
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
CID 55647157
N-ethyl-3-(4-fluorophenyl)-N-(2-hydroxyethyl)-2-methylsulfanylimidazole-4-carboxamide
CID 78796401
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
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'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 24644526
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 18124114
3-(4-fluorophenyl)-N-(1-methylpiperidin-4-yl)-2-methylsulfanylimidazole-4-carboxamide
CID 78809507

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 55693544) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is CCS(=O)(=O)N(C)CCCNC(=O)c1cnc(SC)n1-c1ccc(F)cc1.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is YJIZKWXRZKNVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3S2/c1-4-27(24,25)21(2)11-5-10-19-16(23)15-12-20-17(26-3)22(15)14-8-6-13(18)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,23).
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 55693544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).