N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

C21H19N3O2S2 — CID 50836073

IUPACN-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nccnc2Sc2cccc(C)c2)c1
InChIInChI=1S/C21H19N3O2S2/c1-14-5-3-8-18(11-14)28-21-20(22-9-10-23-21)27-13-19(26)24-17-7-4-6-16(12-17)15(2)25/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyHIMJHGSJUNQFRP-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.87
Rot. Bonds7

About N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (PubChem CID 50836073) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
PubChem CID50836073
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC NameN-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nccnc2Sc2cccc(C)c2)c1
InChIInChI=1S/C21H19N3O2S2/c1-14-5-3-8-18(11-14)28-21-20(22-9-10-23-21)27-13-19(26)24-17-7-4-6-16(12-17)15(2)25/h3-12H,13H2,1-2H3,(H,24,26)
InChIKeyHIMJHGSJUNQFRP-UHFFFAOYSA-N
XLogP4.87
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 92897248
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N,N-dimethyl-3-[[2-(3-methylphenyl)sulfanylacetyl]amino]benzamide
CID 60594436
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-(3-acetylphenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591501
N-(3-acetylphenyl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 2969914
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylethanone
CID 50835964
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (CID 50836073) is N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is CC(=O)c1cccc(NC(=O)CSc2nccnc2Sc2cccc(C)c2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The InChIKey is HIMJHGSJUNQFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-14-5-3-8-18(11-14)28-21-20(22-9-10-23-21)27-13-19(26)24-17-7-4-6-16(12-17)15(2)25/h3-12H,13H2,1-2H3,(H,24,26).
What are the key properties of N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide has a molecular weight of 409.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[3-(3-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50836073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).