N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide

C16H21N3OS — CID 72853430

IUPACN-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide
SMILESCSCC1CCN(C(=O)Nc2ccc(C)c(C#N)c2)CC1
InChIInChI=1S/C16H21N3OS/c1-12-3-4-15(9-14(12)10-17)18-16(20)19-7-5-13(6-8-19)11-21-2/h3-4,9,13H,5-8,11H2,1-2H3,(H,18,20)
InChIKeyDEYDAFXRBDFLAM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.47
Rot. Bonds3

About N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide

N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide (PubChem CID 72853430) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide
PubChem CID72853430
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide
SMILESCSCC1CCN(C(=O)Nc2ccc(C)c(C#N)c2)CC1
InChIInChI=1S/C16H21N3OS/c1-12-3-4-15(9-14(12)10-17)18-16(20)19-7-5-13(6-8-19)11-21-2/h3-4,9,13H,5-8,11H2,1-2H3,(H,18,20)
InChIKeyDEYDAFXRBDFLAM-UHFFFAOYSA-N
XLogP3.47
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 125168730
4-(methylsulfanylmethyl)-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 72841938
N-[3-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]phenyl]-4-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 97455512
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 71875420
4-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823381
N-(3-chloro-4-cyanophenyl)-3-ethylpiperidine-1-carboxamide
CID 47197599
4-hydroxy-N-[3-[(4-hydroxypiperidine-1-carbonyl)amino]-4-methylphenyl]piperidine-1-carboxamide
CID 41296153
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
N-(3,4-dichlorophenyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800806
N-(3,4-dimethylphenyl)-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 90495360
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide?
The IUPAC name of N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide (CID 72853430) is N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide is CSCC1CCN(C(=O)Nc2ccc(C)c(C#N)c2)CC1.
What is the InChIKey of N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide?
The InChIKey is DEYDAFXRBDFLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-12-3-4-15(9-14(12)10-17)18-16(20)19-7-5-13(6-8-19)11-21-2/h3-4,9,13H,5-8,11H2,1-2H3,(H,18,20).
What are the key properties of N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide?
N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-methylphenyl)-4-(methylsulfanylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 72853430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).