(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

C23H26N4O2S — CID 7637009

IUPAC(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(SCC(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)[C@@H]1C#N
InChIInChI=1S/C23H26N4O2S/c1-23(2)18(13-24)21(29)26-22(19(23)14-25)30-15-20(28)27-10-8-17(9-11-27)12-16-6-4-3-5-7-16/h3-7,17-18H,8-12,15H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyNMDSHTHKOXRHCU-SFHVURJKSA-N
MW422.55 g/mol
LogP3.23
Rot. Bonds5

About (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 7637009) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID7637009
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(SCC(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)[C@@H]1C#N
InChIInChI=1S/C23H26N4O2S/c1-23(2)18(13-24)21(29)26-22(19(23)14-25)30-15-20(28)27-10-8-17(9-11-27)12-16-6-4-3-5-7-16/h3-7,17-18H,8-12,15H2,1-2H3,(H,26,29)/t18-/m0/s1
InChIKeyNMDSHTHKOXRHCU-SFHVURJKSA-N
XLogP3.23
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
CID 4996786
1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
1-(4-benzylpiperidin-1-yl)-2-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 136544103
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706744
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112782379
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (CID 7637009) is (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is CC1(C)C(C#N)=C(SCC(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)[C@@H]1C#N.
What is the InChIKey of (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is NMDSHTHKOXRHCU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-23(2)18(13-24)21(29)26-22(19(23)14-25)30-15-20(28)27-10-8-17(9-11-27)12-16-6-4-3-5-7-16/h3-7,17-18H,8-12,15H2,1-2H3,(H,26,29)/t18-/m0/s1.
What are the key properties of (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 422.55 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 7637009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).