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

C21H21N3O3S — CID 7246398

IUPACN-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2ccnc(SCC(=O)Nc3cc(C)ccc3C)c2=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-4-5-15(2)18(12-14)23-19(25)13-28-20-21(26)24(11-10-22-20)16-6-8-17(27-3)9-7-16/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyCGRJEWQUCBVSJR-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.59
Rot. Bonds6

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

N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (PubChem CID 7246398) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
PubChem CID7246398
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2ccnc(SCC(=O)Nc3cc(C)ccc3C)c2=O)cc1
InChIInChI=1S/C21H21N3O3S/c1-14-4-5-15(2)18(12-14)23-19(25)13-28-20-21(26)24(11-10-22-20)16-6-8-17(27-3)9-7-16/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyCGRJEWQUCBVSJR-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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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide (CID 7246398) is N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is COc1ccc(-n2ccnc(SCC(=O)Nc3cc(C)ccc3C)c2=O)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
The InChIKey is CGRJEWQUCBVSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-4-5-15(2)18(12-14)23-19(25)13-28-20-21(26)24(11-10-22-20)16-6-8-17(27-3)9-7-16/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of N-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide?
N-(2,5-dimethylphenyl)-2-[4-(4-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-(2,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 7246398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).