2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C21H20FN3O2S — CID 7386552

IUPAC2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1
InChIInChI=1S/C21H20FN3O2S/c1-14-3-6-16(7-4-14)12-24-19(26)13-28-20-21(27)25(10-9-23-20)17-8-5-15(2)18(22)11-17/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyWUIUDCPDELOSIR-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.40
Rot. Bonds6

About 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 7386552) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID7386552
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1
InChIInChI=1S/C21H20FN3O2S/c1-14-3-6-16(7-4-14)12-24-19(26)13-28-20-21(27)25(10-9-23-20)17-8-5-15(2)18(22)11-17/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyWUIUDCPDELOSIR-UHFFFAOYSA-N
XLogP3.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 7386552) is 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1.
What is the InChIKey of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is WUIUDCPDELOSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-14-3-6-16(7-4-14)12-24-19(26)13-28-20-21(27)25(10-9-23-20)17-8-5-15(2)18(22)11-17/h3-11H,12-13H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 7386552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).