N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide

C16H22N3OS+ — CID 8583118

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1CCCC[NH+]1CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C16H21N3OS/c1-13-6-4-5-10-19(13)12-16(20)18-14-7-2-3-8-15(14)21-11-9-17/h2-3,7-8,13H,4-6,10-12H2,1H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeySLEARDQHCLCIDR-ZDUSSCGKSA-O
MW304.44 g/mol
LogP1.70
Rot. Bonds5

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide (PubChem CID 8583118) has the molecular formula C16H22N3OS+ and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
PubChem CID8583118
Molecular FormulaC16H22N3OS+
Molecular Weight304.44 g/mol
Exact Mass304.15
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1CCCC[NH+]1CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C16H21N3OS/c1-13-6-4-5-10-19(13)12-16(20)18-14-7-2-3-8-15(14)21-11-9-17/h2-3,7-8,13H,4-6,10-12H2,1H3,(H,18,20)/p+1/t13-/m0/s1
InChIKeySLEARDQHCLCIDR-ZDUSSCGKSA-O
XLogP1.70
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]-N-phenylbenzamide
CID 8583080
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
N-(2-ethylphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8623341
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
2-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9105247
N-[2-(cyanomethylsulfanyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9050056
N-(2,6-dichlorophenyl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697995
N-(2,4-dichlorophenyl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2655213
4-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-N-cyclohexyl-3-methylbenzamide
CID 60539219
N-(2-fluoro-4-methylphenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8583450
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide (CID 8583118) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide is C[C@H]1CCCC[NH+]1CC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is SLEARDQHCLCIDR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H21N3OS/c1-13-6-4-5-10-19(13)12-16(20)18-14-7-2-3-8-15(14)21-11-9-17/h2-3,7-8,13H,4-6,10-12H2,1H3,(H,18,20)/p+1/t13-/m0/s1.
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 304.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8583118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).