N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

C20H22N4O2S2 — CID 7637290

IUPACN-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC1(C)C(C#N)=C(SCC(=O)NCCSCc2ccccc2)NC(=O)[C@H]1C#N
InChIInChI=1S/C20H22N4O2S2/c1-20(2)15(10-21)18(26)24-19(16(20)11-22)28-13-17(25)23-8-9-27-12-14-6-4-3-5-7-14/h3-7,15H,8-9,12-13H2,1-2H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeyWYSUBWXIJPIQQL-OAHLLOKOSA-N
MW414.56 g/mol
LogP2.80
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide

N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (PubChem CID 7637290) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
PubChem CID7637290
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
SMILESCC1(C)C(C#N)=C(SCC(=O)NCCSCc2ccccc2)NC(=O)[C@H]1C#N
InChIInChI=1S/C20H22N4O2S2/c1-20(2)15(10-21)18(26)24-19(16(20)11-22)28-13-17(25)23-8-9-27-12-14-6-4-3-5-7-14/h3-7,15H,8-9,12-13H2,1-2H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeyWYSUBWXIJPIQQL-OAHLLOKOSA-N
XLogP2.80
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7613791
N-benzyl-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613641
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7613760
N'-[2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetyl]benzohydrazide
CID 7613983
N-[(4-chlorophenyl)methyl]-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613685
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 8679264
2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7613767
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 8679246
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7613643
(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
CID 7637009
2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8806834
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 729547

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide (CID 7637290) is N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is CC1(C)C(C#N)=C(SCC(=O)NCCSCc2ccccc2)NC(=O)[C@H]1C#N.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
The InChIKey is WYSUBWXIJPIQQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-20(2)15(10-21)18(26)24-19(16(20)11-22)28-13-17(25)23-8-9-27-12-14-6-4-3-5-7-14/h3-7,15H,8-9,12-13H2,1-2H3,(H,23,25)(H,24,26)/t15-/m1/s1.
What are the key properties of N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide?
N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide has a molecular weight of 414.56 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 7637290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).