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

C23H24N4OS — CID 42642459

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)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-SFTDATJTSA-N
MW404.54 g/mol
LogP3.64
Rot. Bonds6

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

(2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 42642459) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID42642459
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCSc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCN3)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-SFTDATJTSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide (CID 42642459) is (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-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)[C@@H]3CCCCN3)cc2)ccc1C#N.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is NMLYRXXREIIYKN-SFTDATJTSA-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 (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide?
(2S)-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 (2S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-methylsulfanylphenyl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 42642459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).