N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

C21H21N3O3S — CID 50790472

IUPACN-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2ccnc(SCC(=O)Nc3ccc(C)c(C)c3)c2=O)c1
InChIInChI=1S/C21H21N3O3S/c1-14-7-8-16(11-15(14)2)23-19(25)13-28-20-21(26)24(10-9-22-20)17-5-4-6-18(12-17)27-3/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyYKJIVGGGRBXSGZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.59
Rot. Bonds6

About N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide

N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (PubChem CID 50790472) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
PubChem CID50790472
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2ccnc(SCC(=O)Nc3ccc(C)c(C)c3)c2=O)c1
InChIInChI=1S/C21H21N3O3S/c1-14-7-8-16(11-15(14)2)23-19(25)13-28-20-21(26)24(10-9-22-20)17-5-4-6-18(12-17)27-3/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyYKJIVGGGRBXSGZ-UHFFFAOYSA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721436
N-(5-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20942006
2-[4-(3-chloro-4-methylphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 7386529
2-[4-(4-bromophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 18579522
N-(3,4-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941833
N-(3,4-dimethoxyphenyl)-2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 18591777
N-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 16824572
N-(3-chloro-4-methylphenyl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 5153434
N-benzyl-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941994
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dimethylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941933
2-[4-(3-chloro-4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(3-chlorophenyl)acetamide
CID 18579443
N-(3-chlorophenyl)-2-[4-(3-methylphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 8721442

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (CID 50790472) is N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is COc1cccc(-n2ccnc(SCC(=O)Nc3ccc(C)c(C)c3)c2=O)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The InChIKey is YKJIVGGGRBXSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-7-8-16(11-15(14)2)23-19(25)13-28-20-21(26)24(10-9-22-20)17-5-4-6-18(12-17)27-3/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide has a molecular weight of 395.48 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50790472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).