N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

C22H23N3O3S2 — CID 50835934

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCOc1cc(CNC(=O)CSc2nccnc2Sc2ccccc2C)cc(OC)c1
InChIInChI=1S/C22H23N3O3S2/c1-15-6-4-5-7-19(15)30-22-21(23-8-9-24-22)29-14-20(26)25-13-16-10-17(27-2)12-18(11-16)28-3/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKeyPIYVGYIWFQCUAN-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.36
Rot. Bonds9

About N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (PubChem CID 50835934) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
PubChem CID50835934
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCOc1cc(CNC(=O)CSc2nccnc2Sc2ccccc2C)cc(OC)c1
InChIInChI=1S/C22H23N3O3S2/c1-15-6-4-5-7-19(15)30-22-21(23-8-9-24-22)29-14-20(26)25-13-16-10-17(27-2)12-18(11-16)28-3/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKeyPIYVGYIWFQCUAN-UHFFFAOYSA-N
XLogP4.36
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 50835935
N-[1-(4-methoxyphenyl)ethyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 50836290
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897244
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897245
2-(2-methylphenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483315
N-[(3,5-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 47024016
N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 50836037
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53365769
N-benzyl-2-[4-(3-methoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 20941994
N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137184
2-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 53334188
N-[(3,5-dimethoxyphenyl)methyl]pyrazine-2-carboxamide
CID 24746893

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (CID 50835934) is N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is COc1cc(CNC(=O)CSc2nccnc2Sc2ccccc2C)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The InChIKey is PIYVGYIWFQCUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-15-6-4-5-7-19(15)30-22-21(23-8-9-24-22)29-14-20(26)25-13-16-10-17(27-2)12-18(11-16)28-3/h4-12H,13-14H2,1-3H3,(H,25,26).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide has a molecular weight of 441.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50835934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).