2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C26H24FN3OS — CID 46357715

IUPAC2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3OS/c1-17(2)19-9-13-21(14-10-19)28-25(31)16-32-26-24(15-18-7-11-20(27)12-8-18)29-22-5-3-4-6-23(22)30-26/h3-14,17H,15-16H2,1-2H3,(H,28,31)
InChIKeyUCDWYDUFVOUMOS-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.21
Rot. Bonds7

About 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 46357715) has the molecular formula C26H24FN3OS and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID46357715
Molecular FormulaC26H24FN3OS
Molecular Weight445.56 g/mol
Exact Mass445.16
IUPAC Name2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3OS/c1-17(2)19-9-13-21(14-10-19)28-25(31)16-32-26-24(15-18-7-11-20(27)12-8-18)29-22-5-3-4-6-23(22)30-26/h3-14,17H,15-16H2,1-2H3,(H,28,31)
InChIKeyUCDWYDUFVOUMOS-UHFFFAOYSA-N
XLogP6.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanylacetamide
CID 46357614
2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 46357700
2-(3-benzylquinoxalin-2-yl)sulfanyl-N-[(4-fluorophenyl)carbamoyl]acetamide
CID 118418598
2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanyl-N-phenylacetamide
CID 46357628
N-cyclohexyl-2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanylacetamide
CID 6618537
N-(4-propan-2-ylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
CID 22332533
2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2079358
2-[3-[(4-chlorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46357720
N-(2-methoxyphenyl)-2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanylacetamide
CID 46357608
2-(3-benzylquinoxalin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 46357656
N-(4-fluorophenyl)-N-methyl-2-[3-[(4-methylphenyl)methyl]quinoxalin-2-yl]sulfanylacetamide
CID 46357625
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 46357715) is 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nc3ccccc3nc2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is UCDWYDUFVOUMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3OS/c1-17(2)19-9-13-21(14-10-19)28-25(31)16-32-26-24(15-18-7-11-20(27)12-8-18)29-22-5-3-4-6-23(22)30-26/h3-14,17H,15-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 445.56 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 46357715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).