2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile

C22H19ClN6OS — CID 68558547

IUPAC2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1
InChIInChI=1S/C22H19ClN6OS/c23-15-6-4-14(5-7-15)21-27-16(12-30-21)13-31-22-18(11-25)19(17(10-24)20(26)28-22)29-8-2-1-3-9-29/h4-7,12H,1-3,8-9,13H2,(H2,26,28)
InChIKeyJHRVXSCIUFXRCE-UHFFFAOYSA-N
MW450.96 g/mol
LogP5.00
Rot. Bonds5

About 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile

2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile (PubChem CID 68558547) has the molecular formula C22H19ClN6OS and a molecular weight of 450.96 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
PubChem CID68558547
Molecular FormulaC22H19ClN6OS
Molecular Weight450.96 g/mol
Exact Mass450.10
IUPAC Name2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1
InChIInChI=1S/C22H19ClN6OS/c23-15-6-4-14(5-7-15)21-27-16(12-30-21)13-31-22-18(11-25)19(17(10-24)20(26)28-22)29-8-2-1-3-9-29/h4-7,12H,1-3,8-9,13H2,(H2,26,28)
InChIKeyJHRVXSCIUFXRCE-UHFFFAOYSA-N
XLogP5.00
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 24968474
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[6-(2-hydroxyethoxy)-3-pyridinyl]pyridine-3,5-dicarbonitrile
CID 70899090
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844407
2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]pyridine-3,5-dicarbonitrile
CID 24968816
6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile
CID 58284306
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2R)-2-aminopropanoyl]oxypropyl] (2R)-2-aminopropanoate;dihydrochloride
CID 46829930
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate
CID 123354375
6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile
CID 58115926
[(2R)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[(2S)-2,5-diaminopentanoyl]oxypropyl] (2S)-2,5-diaminopentanoate
CID 46829929
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(5-aminopentanoyloxy)propyl] 5-aminopentanoate;dihydrochloride
CID 46829891
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-hydroxybutanoyl)oxypropyl] (2S,3R)-2-amino-3-hydroxybutanoate;bis(2,2,2-trifluoroacetic acid)
CID 87385651
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-[2-[[(2S)-2-aminopropanoyl]amino]propanoyloxy]propyl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate;dihydrochloride
CID 67993098

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile (CID 68558547) is 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1.
What is the InChIKey of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The InChIKey is JHRVXSCIUFXRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6OS/c23-15-6-4-14(5-7-15)21-27-16(12-30-21)13-31-22-18(11-25)19(17(10-24)20(26)28-22)29-8-2-1-3-9-29/h4-7,12H,1-3,8-9,13H2,(H2,26,28).
What are the key properties of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile has a molecular weight of 450.96 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 68558547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).