2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide

C26H30N4O2S — CID 11835951

IUPAC2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)NC23CC4CC(CC(C4)C2)C3)=C(C#N)C1c1cccnc1
InChIInChI=1S/C26H30N4O2S/c1-15-23(16(2)31)24(20-4-3-5-28-13-20)21(12-27)25(29-15)33-14-22(32)30-26-9-17-6-18(10-26)8-19(7-17)11-26/h3-5,13,17-19,24,29H,6-11,14H2,1-2H3,(H,30,32)
InChIKeyZILTVOSJXHPLLK-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.18
Rot. Bonds6

About 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide

2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide (PubChem CID 11835951) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide
PubChem CID11835951
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)NC23CC4CC(CC(C4)C2)C3)=C(C#N)C1c1cccnc1
InChIInChI=1S/C26H30N4O2S/c1-15-23(16(2)31)24(20-4-3-5-28-13-20)21(12-27)25(29-15)33-14-22(32)30-26-9-17-6-18(10-26)8-19(7-17)11-26/h3-5,13,17-19,24,29H,6-11,14H2,1-2H3,(H,30,32)
InChIKeyZILTVOSJXHPLLK-UHFFFAOYSA-N
XLogP4.18
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 868181
5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
CID 2862266
5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide
CID 23855967
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1380386
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 15256421
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357827

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide (CID 11835951) is 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide is CC(=O)C1=C(C)NC(SCC(=O)NC23CC4CC(CC(C4)C2)C3)=C(C#N)C1c1cccnc1.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide?
The InChIKey is ZILTVOSJXHPLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-15-23(16(2)31)24(20-4-3-5-28-13-20)21(12-27)25(29-15)33-14-22(32)30-26-9-17-6-18(10-26)8-19(7-17)11-26/h3-5,13,17-19,24,29H,6-11,14H2,1-2H3,(H,30,32).
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide?
2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide has a molecular weight of 462.62 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide is sourced from PubChem (CID 11835951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).