5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole

C17H23FN4O3S — CID 168900415

IUPAC5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole
SMILESCNS(=O)N(CC=O)c1c(O)ccc(-c2cnc(CCC(C)C)[nH]2)c1F
InChIInChI=1S/C17H23FN4O3S/c1-11(2)4-7-15-20-10-13(21-15)12-5-6-14(24)17(16(12)18)22(8-9-23)26(25)19-3/h5-6,9-11,19,24H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyLGLWMYBMTAULGE-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.31
Rot. Bonds9

About 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole

5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole (PubChem CID 168900415) has the molecular formula C17H23FN4O3S and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole.

Molecular Properties

Compound Name5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole
PubChem CID168900415
Molecular FormulaC17H23FN4O3S
Molecular Weight382.46 g/mol
Exact Mass382.15
IUPAC Name5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole
SMILESCNS(=O)N(CC=O)c1c(O)ccc(-c2cnc(CCC(C)C)[nH]2)c1F
InChIInChI=1S/C17H23FN4O3S/c1-11(2)4-7-15-20-10-13(21-15)12-5-6-14(24)17(16(12)18)22(8-9-23)26(25)19-3/h5-6,9-11,19,24H,4,7-8H2,1-3H3,(H,20,21)
InChIKeyLGLWMYBMTAULGE-UHFFFAOYSA-N
XLogP2.31
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole?
The IUPAC name of 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole (CID 168900415) is 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole.
What is the SMILES notation for 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole?
The canonical SMILES for 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole is CNS(=O)N(CC=O)c1c(O)ccc(-c2cnc(CCC(C)C)[nH]2)c1F.
What is the InChIKey of 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole?
The InChIKey is LGLWMYBMTAULGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O3S/c1-11(2)4-7-15-20-10-13(21-15)12-5-6-14(24)17(16(12)18)22(8-9-23)26(25)19-3/h5-6,9-11,19,24H,4,7-8H2,1-3H3,(H,20,21).
What are the key properties of 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole?
5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole has a molecular weight of 382.46 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]phenyl]-2-(3-methylbutyl)-1H-imidazole is sourced from PubChem (CID 168900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).