2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

C28H29N3O2S — CID 87047555

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C28H29N3O2S/c1-19-13-20(2)17-31(16-19)27(32)18-34-28-25(15-29)24(21-7-5-4-6-8-21)14-26(30-28)22-9-11-23(33-3)12-10-22/h4-12,14,19-20H,13,16-18H2,1-3H3
InChIKeyXPWSLEULLFVPAZ-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.89
Rot. Bonds6

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 87047555) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID87047555
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CC(C)CC(C)C3)n2)cc1
InChIInChI=1S/C28H29N3O2S/c1-19-13-20(2)17-31(16-19)27(32)18-34-28-25(15-29)24(21-7-5-4-6-8-21)14-26(30-28)22-9-11-23(33-3)12-10-22/h4-12,14,19-20H,13,16-18H2,1-3H3
InChIKeyXPWSLEULLFVPAZ-UHFFFAOYSA-N
XLogP5.89
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 99934570
4-(2,5-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
CID 87047537
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725
2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1005237
2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3131140
2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 123804859
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3118129
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3119165
2-[[3-cyano-4,6-bis(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 2243134
2-[[3-cyano-4-(4-methoxyphenyl)-6-pyridin-3-yl-2-pyridinyl]sulfanyl]acetamide
CID 46242707

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 87047555) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CC(C)CC(C)C3)n2)cc1.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is XPWSLEULLFVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19-13-20(2)17-31(16-19)27(32)18-34-28-25(15-29)24(21-7-5-4-6-8-21)14-26(30-28)22-9-11-23(33-3)12-10-22/h4-12,14,19-20H,13,16-18H2,1-3H3.
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 471.63 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 87047555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).