N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide

C21H22N6OS — CID 78818249

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C21H22N6OS/c22-10-14-29-18-6-2-1-5-17(18)23-20(28)15-26-12-8-16(9-13-26)21-25-24-19-7-3-4-11-27(19)21/h1-7,11,16H,8-9,12-15H2,(H,23,28)
InChIKeyTYSUAUVZFGVQPQ-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.16
Rot. Bonds6

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide (PubChem CID 78818249) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
PubChem CID78818249
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CN1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C21H22N6OS/c22-10-14-29-18-6-2-1-5-17(18)23-20(28)15-26-12-8-16(9-13-26)21-25-24-19-7-3-4-11-27(19)21/h1-7,11,16H,8-9,12-15H2,(H,23,28)
InChIKeyTYSUAUVZFGVQPQ-UHFFFAOYSA-N
XLogP3.16
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 78818080
N-(2-ethylphenyl)-2-[[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetyl]amino]acetamide
CID 78818292
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 86915581
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 86908992
N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 26666155
5-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentanenitrile
CID 86911616
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
N-(3-methoxyphenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 95188322
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546249
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide
CID 97014315
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8703950

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide (CID 78818249) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide is N#CCSc1ccccc1NC(=O)CN1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide?
The InChIKey is TYSUAUVZFGVQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c22-10-14-29-18-6-2-1-5-17(18)23-20(28)15-26-12-8-16(9-13-26)21-25-24-19-7-3-4-11-27(19)21/h1-7,11,16H,8-9,12-15H2,(H,23,28).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide has a molecular weight of 406.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 78818249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).