2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C21H22FN3O2S — CID 20852085

IUPAC2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(-c2ccccc2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-27-13-5-12-23-18(26)14-28-21-19(15-8-10-17(22)11-9-15)24-20(25-21)16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyVFHHTTUAECDWGO-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.13
Rot. Bonds9

About 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 20852085) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID20852085
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(-c2ccccc2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2S/c1-27-13-5-12-23-18(26)14-28-21-19(15-8-10-17(22)11-9-15)24-20(25-21)16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyVFHHTTUAECDWGO-UHFFFAOYSA-N
XLogP4.13
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-ethylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 20852069
2-[[5-(4-fluorophenyl)-2-(3-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 20852089
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 15990304
2-[[2-(4-fluorophenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 20852045
2-[[5-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 20852101
2-[[2-(3-chlorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 20852039
2-[[2-(4-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2134650
2-[[2-(4-bromophenyl)-5-(4-methylphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 20852047
N-(3,4-dimethoxyphenyl)-2-[[2-(4-fluorophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852122
2-[4-(4-fluoroanilino)quinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5142318
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852143
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 15990329

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 20852085) is 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc(-c2ccccc2)[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is VFHHTTUAECDWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-27-13-5-12-23-18(26)14-28-21-19(15-8-10-17(22)11-9-15)24-20(25-21)16-6-3-2-4-7-16/h2-4,6-11H,5,12-14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 399.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 20852085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).