2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

C21H20FN3O2S — CID 8721451

IUPAC2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c(C)c1
InChIInChI=1S/C21H20FN3O2S/c1-13-9-14(2)19(15(3)10-13)24-18(26)12-28-20-21(27)25(8-7-23-20)17-6-4-5-16(22)11-17/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyHKZXHVLDDOQMQR-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.03
Rot. Bonds5

About 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide

2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 8721451) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID8721451
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c(C)c1
InChIInChI=1S/C21H20FN3O2S/c1-13-9-14(2)19(15(3)10-13)24-18(26)12-28-20-21(27)25(8-7-23-20)17-6-4-5-16(22)11-17/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyHKZXHVLDDOQMQR-UHFFFAOYSA-N
XLogP4.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide (CID 8721451) is 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c(C)c1.
What is the InChIKey of 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is HKZXHVLDDOQMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-13-9-14(2)19(15(3)10-13)24-18(26)12-28-20-21(27)25(8-7-23-20)17-6-4-5-16(22)11-17/h4-11H,12H2,1-3H3,(H,24,26).
What are the key properties of 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide?
2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 8721451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).