N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide

C21H21N3OS2 — CID 50836037

IUPACN-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
SMILESCCc1ccc(CNC(=O)CSc2nccnc2Sc2ccccc2)cc1
InChIInChI=1S/C21H21N3OS2/c1-2-16-8-10-17(11-9-16)14-24-19(25)15-26-20-21(23-13-12-22-20)27-18-6-4-3-5-7-18/h3-13H,2,14-15H2,1H3,(H,24,25)
InChIKeyYLXVRPVKNSHJCR-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.60
Rot. Bonds8

About N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide

N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide (PubChem CID 50836037) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
PubChem CID50836037
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC NameN-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
SMILESCCc1ccc(CNC(=O)CSc2nccnc2Sc2ccccc2)cc1
InChIInChI=1S/C21H21N3OS2/c1-2-16-8-10-17(11-9-16)14-24-19(25)15-26-20-21(23-13-12-22-20)27-18-6-4-3-5-7-18/h3-13H,2,14-15H2,1H3,(H,24,25)
InChIKeyYLXVRPVKNSHJCR-UHFFFAOYSA-N
XLogP4.60
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide (CID 50836037) is N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide is CCc1ccc(CNC(=O)CSc2nccnc2Sc2ccccc2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide?
The InChIKey is YLXVRPVKNSHJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-2-16-8-10-17(11-9-16)14-24-19(25)15-26-20-21(23-13-12-22-20)27-18-6-4-3-5-7-18/h3-13H,2,14-15H2,1H3,(H,24,25).
What are the key properties of N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide?
N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide has a molecular weight of 395.55 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide is sourced from PubChem (CID 50836037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).