N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide

C23H24N4OS — CID 67268100

IUPACN-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3CCCCN3)cc2)ccc1C#N
InChIInChI=1S/C23H24N4OS/c1-29-22-13-18(9-10-19(22)14-24)17-7-5-16(6-8-17)12-20(15-25)27-23(28)21-4-2-3-11-26-21/h5-10,13,20-21,26H,2-4,11-12H2,1H3,(H,27,28)/t20-,21?/m0/s1
InChIKeyNMLYRXXREIIYKN-BGERDNNASA-N
MW404.54 g/mol
LogP3.64
Rot. Bonds6

About N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide

N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 67268100) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID67268100
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC NameN-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3CCCCN3)cc2)ccc1C#N
InChIInChI=1S/C23H24N4OS/c1-29-22-13-18(9-10-19(22)14-24)17-7-5-16(6-8-17)12-20(15-25)27-23(28)21-4-2-3-11-26-21/h5-10,13,20-21,26H,2-4,11-12H2,1H3,(H,27,28)/t20-,21?/m0/s1
InChIKeyNMLYRXXREIIYKN-BGERDNNASA-N
XLogP3.64
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-[4-(4-hydroxyphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641891
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 155561515
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
N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 140544190
(2S)-N-[(1S)-1-cyano-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]piperidine-2-carboxamide
CID 42641559
N-[(1S)-1-cyano-2-[4-(4-hydroxy-2-methylphenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 67268900
(2S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]piperidine-2-carboxamide
CID 42642227
(2S)-N-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 42641781
(2S)-N-[(1S)-2-[4-[3-[amino(methylsulfonyl)methyl]phenyl]phenyl]-1-cyanoethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67055007
(2S)-N-[(1S)-1-cyano-2-[4-(4-methylthiophen-3-yl)phenyl]ethyl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67268127
(2S)-N-[(1S)-1-cyano-3-[4-[4-(methylcarbamoyl)phenyl]phenyl]propyl]piperidine-2-carboxamide
CID 143817099

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide (CID 67268100) is N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide is CSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)C3CCCCN3)cc2)ccc1C#N.
What is the InChIKey of N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is NMLYRXXREIIYKN-BGERDNNASA-N. The full InChI is InChI=1S/C23H24N4OS/c1-29-22-13-18(9-10-19(22)14-24)17-7-5-16(6-8-17)12-20(15-25)27-23(28)21-4-2-3-11-26-21/h5-10,13,20-21,26H,2-4,11-12H2,1H3,(H,27,28)/t20-,21?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 67268100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).