N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

C22H24N4OS2 — CID 50835935

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCc1ccccc1Sc1nccnc1SCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4OS2/c1-16-6-4-5-7-19(16)29-22-21(23-12-13-24-22)28-15-20(27)25-14-17-8-10-18(11-9-17)26(2)3/h4-13H,14-15H2,1-3H3,(H,25,27)
InChIKeyBTUFGGGNDVWKMJ-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.41
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (PubChem CID 50835935) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
PubChem CID50835935
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCc1ccccc1Sc1nccnc1SCC(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4OS2/c1-16-6-4-5-7-19(16)29-22-21(23-12-13-24-22)28-15-20(27)25-14-17-8-10-18(11-9-17)26(2)3/h4-13H,14-15H2,1-3H3,(H,25,27)
InChIKeyBTUFGGGNDVWKMJ-UHFFFAOYSA-N
XLogP4.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 50835934
N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 50836037
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40668304
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-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 99154660
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897245
2-(2-methylphenyl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 17494927
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26443304
N-[(4-methylphenyl)methyl]-2-(3-pyrazol-1-ylpyrazin-2-yl)sulfanylacetamide
CID 95919234
N-[[4-(dimethylamino)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879983
(3S)-3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 9303942

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (CID 50835935) is N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is Cc1ccccc1Sc1nccnc1SCC(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The InChIKey is BTUFGGGNDVWKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-16-6-4-5-7-19(16)29-22-21(23-12-13-24-22)28-15-20(27)25-14-17-8-10-18(11-9-17)26(2)3/h4-13H,14-15H2,1-3H3,(H,25,27).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide has a molecular weight of 424.60 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50835935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).