N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

C21H25N3OS2 — CID 46392397

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc(Sc2nccnc2SCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H25N3OS2/c1-16-7-9-18(10-8-16)27-21-20(23-13-14-24-21)26-15-19(25)22-12-11-17-5-3-2-4-6-17/h5,7-10,13-14H,2-4,6,11-12,15H2,1H3,(H,22,25)
InChIKeyXGMPQUMYSUUUCP-UHFFFAOYSA-N
MW399.59 g/mol
LogP5.04
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (PubChem CID 46392397) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
PubChem CID46392397
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
SMILESCc1ccc(Sc2nccnc2SCC(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H25N3OS2/c1-16-7-9-18(10-8-16)27-21-20(23-13-14-24-21)26-15-19(25)22-12-11-17-5-3-2-4-6-17/h5,7-10,13-14H,2-4,6,11-12,15H2,1H3,(H,22,25)
InChIKeyXGMPQUMYSUUUCP-UHFFFAOYSA-N
XLogP5.04
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-2-pyridinyl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 43300568
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-piperidin-1-ylpyrazin-2-yl)sulfanylacetamide
CID 71802622
N-[2-(cyclohexen-1-yl)ethyl]-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16518613
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
2-(2-amino-5-methylphenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79128805
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylpyridine-3-carboxamide
CID 5151631
N-[2-(cyclohexen-1-yl)ethyl]-N'-[(4-methylphenyl)methyl]propanediamide
CID 108942886
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126030780
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42092226
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide (CID 46392397) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is Cc1ccc(Sc2nccnc2SCC(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
The InChIKey is XGMPQUMYSUUUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-16-7-9-18(10-8-16)27-21-20(23-13-14-24-21)26-15-19(25)22-12-11-17-5-3-2-4-6-17/h5,7-10,13-14H,2-4,6,11-12,15H2,1H3,(H,22,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide has a molecular weight of 399.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46392397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).