(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide

C23H24N4O3S — CID 67054969

IUPAC(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3)cc2)cc1C#N
InChIInChI=1S/C23H24N4O3S/c1-31(29,30)22-10-9-18(12-19(22)13-24)16-5-7-17(8-6-16)20(14-25)15-27-23(28)21-4-2-3-11-26-21/h5-10,12,20-21,26H,2-4,11,15H2,1H3,(H,27,28)/t20-,21-/m0/s1
InChIKeyRDIJWGYPTHMFSZ-SFTDATJTSA-N
MW436.54 g/mol
LogP2.49
Rot. Bonds6

About (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide

(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 67054969) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID67054969
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3)cc2)cc1C#N
InChIInChI=1S/C23H24N4O3S/c1-31(29,30)22-10-9-18(12-19(22)13-24)16-5-7-17(8-6-16)20(14-25)15-27-23(28)21-4-2-3-11-26-21/h5-10,12,20-21,26H,2-4,11,15H2,1H3,(H,27,28)/t20-,21-/m0/s1
InChIKeyRDIJWGYPTHMFSZ-SFTDATJTSA-N
XLogP2.49
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2R)-2-cyano-2-[4-[3-(2-cyanoethylcarbamoyl)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 67055023
(2S)-N-[(2S)-1-cyano-2-[4-(4-cyano-3-methylsulfonylphenyl)phenyl]cyclopropyl]piperidine-2-carboxamide
CID 143817075
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]piperidine-2-carboxamide
CID 119333652
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268100
N-(cyanomethyl)azocane-2-carboxamide
CID 130491299
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
N-[2-(4-methylphenyl)propyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119330379
(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-(2-hydroxy-2-phenylethyl)piperidine-2-carboxamide
CID 103807955
N-[(1S)-2-[4-(3-chlorophenyl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 67269258
(2S)-N-[(1S)-2-[4-(1,3-benzodioxol-5-yl)phenyl]-1-cyanoethyl]piperidine-2-carboxamide
CID 42642000
2-phenyl-3-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913877

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide (CID 67054969) is (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide is CS(=O)(=O)c1ccc(-c2ccc([C@@H](C#N)CNC(=O)[C@@H]3CCCCN3)cc2)cc1C#N.
What is the InChIKey of (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is RDIJWGYPTHMFSZ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-31(29,30)22-10-9-18(12-19(22)13-24)16-5-7-17(8-6-16)20(14-25)15-27-23(28)21-4-2-3-11-26-21/h5-10,12,20-21,26H,2-4,11,15H2,1H3,(H,27,28)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
(2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-cyano-2-[4-(3-cyano-4-methylsulfonylphenyl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 67054969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).