N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

C20H17ClFN3O2S — CID 18591385

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2ccnc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c1
InChIInChI=1S/C20H17ClFN3O2S/c1-12-7-13(2)9-15(8-12)25-6-5-23-19(20(25)27)28-11-18(26)24-14-3-4-17(22)16(21)10-14/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyNFPCGZHDWJBILQ-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.37
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (PubChem CID 18591385) has the molecular formula C20H17ClFN3O2S and a molecular weight of 417.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
PubChem CID18591385
Molecular FormulaC20H17ClFN3O2S
Molecular Weight417.89 g/mol
Exact Mass417.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCc1cc(C)cc(-n2ccnc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c1
InChIInChI=1S/C20H17ClFN3O2S/c1-12-7-13(2)9-15(8-12)25-6-5-23-19(20(25)27)28-11-18(26)24-14-3-4-17(22)16(21)10-14/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyNFPCGZHDWJBILQ-UHFFFAOYSA-N
XLogP4.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 18579432
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941933
2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20941951
2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 18579464
2-[4-(3-chloro-4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 18579419
N-(3-chlorophenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721442
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 16824601
N-(3,4-dichlorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 4119321
2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 7386529
N-(3,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941833
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 18579450
N-(2,5-dimethylphenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7246354

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (CID 18591385) is N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is Cc1cc(C)cc(-n2ccnc(SCC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The InChIKey is NFPCGZHDWJBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S/c1-12-7-13(2)9-15(8-12)25-6-5-23-19(20(25)27)28-11-18(26)24-14-3-4-17(22)16(21)10-14/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide has a molecular weight of 417.89 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[4-(3,5-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 18591385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).