2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C22H23FN4O3S — CID 27505247

IUPAC2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C22H23FN4O3S/c1-15-6-8-16(9-7-15)10-24-20(29)12-27-17(13-28)11-25-22(27)31-14-21(30)26-19-5-3-2-4-18(19)23/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30)
InChIKeyHODPAWDRWIWESQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.87
Rot. Bonds9

About 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 27505247) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID27505247
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C22H23FN4O3S/c1-15-6-8-16(9-7-15)10-24-20(29)12-27-17(13-28)11-25-22(27)31-14-21(30)26-19-5-3-2-4-18(19)23/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30)
InChIKeyHODPAWDRWIWESQ-UHFFFAOYSA-N
XLogP2.87
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41342372
N-benzyl-2-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 41342301
N-[(4-chlorophenyl)methyl]-2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27476139
N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27542659
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342338
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 41342173
N-[(4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576217
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27548662
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27536576
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 41342419

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 27505247) is 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is HODPAWDRWIWESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-15-6-8-16(9-7-15)10-24-20(29)12-27-17(13-28)11-25-22(27)31-14-21(30)26-19-5-3-2-4-18(19)23/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30).
What are the key properties of 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 27505247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).