N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide

C16H21N3OS — CID 2682247

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
SMILESC[C@@H]1CCCN(CC(=O)Nc2ccccc2SCC#N)C1
InChIInChI=1S/C16H21N3OS/c1-13-5-4-9-19(11-13)12-16(20)18-14-6-2-3-7-15(14)21-10-8-17/h2-3,6-7,13H,4-5,9-12H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeySRMNYLVFBOUWHE-CYBMUJFWSA-N
MW303.43 g/mol
LogP2.97
Rot. Bonds5

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide (PubChem CID 2682247) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
PubChem CID2682247
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
SMILESC[C@@H]1CCCN(CC(=O)Nc2ccccc2SCC#N)C1
InChIInChI=1S/C16H21N3OS/c1-13-5-4-9-19(11-13)12-16(20)18-14-6-2-3-7-15(14)21-10-8-17/h2-3,6-7,13H,4-5,9-12H2,1H3,(H,18,20)/t13-/m1/s1
InChIKeySRMNYLVFBOUWHE-CYBMUJFWSA-N
XLogP2.97
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532262
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3S)-3-(2-pyrrolidin-1-ylethoxy)pyrrolidin-1-yl]acetamide
CID 97014315
tert-butyl N-[[1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56526365
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908
2-[[2-(3-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 22197772
N-benzyl-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 26666155
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 9300467
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446245
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446247
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8703950
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444305
2-[(3R)-3-methylpiperidin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 8903480

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide (CID 2682247) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide is C[C@@H]1CCCN(CC(=O)Nc2ccccc2SCC#N)C1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide?
The InChIKey is SRMNYLVFBOUWHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-5-4-9-19(11-13)12-16(20)18-14-6-2-3-7-15(14)21-10-8-17/h2-3,6-7,13H,4-5,9-12H2,1H3,(H,18,20)/t13-/m1/s1.
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide has a molecular weight of 303.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 2682247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).