2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

C25H26N2O2S — CID 5258067

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C25H26N2O2S/c1-29-21-5-2-19(3-6-21)22-7-4-20(14-26)24(27-22)30-15-23(28)25-11-16-8-17(12-25)10-18(9-16)13-25/h2-7,16-18H,8-13,15H2,1H3
InChIKeyWBQRGHSPASLDMK-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.51
Rot. Bonds6

About 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 5258067) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
PubChem CID5258067
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C25H26N2O2S/c1-29-21-5-2-19(3-6-21)22-7-4-20(14-26)24(27-22)30-15-23(28)25-11-16-8-17(12-25)10-18(9-16)13-25/h2-7,16-18H,8-13,15H2,1H3
InChIKeyWBQRGHSPASLDMK-UHFFFAOYSA-N
XLogP5.51
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-propylacetamide
CID 71296353
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23744221
1-(1-adamantyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5238841
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 45032041
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 23774888
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 23889275
3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 23917274
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 25249091
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 4185125

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 5258067) is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(SCC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is WBQRGHSPASLDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-29-21-5-2-19(3-6-21)22-7-4-20(14-26)24(27-22)30-15-23(28)25-11-16-8-17(12-25)10-18(9-16)13-25/h2-7,16-18H,8-13,15H2,1H3.
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 418.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 5258067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).