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

C22H19ClN6S2 — CID 24968474

IUPAC2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1
InChIInChI=1S/C22H19ClN6S2/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)
InChIKeyJICMAFPMLCMWKJ-UHFFFAOYSA-N
MW467.02 g/mol
LogP5.47
Rot. Bonds5

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

2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile (PubChem CID 24968474) has the molecular formula C22H19ClN6S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
PubChem CID24968474
Molecular FormulaC22H19ClN6S2
Molecular Weight467.02 g/mol
Exact Mass466.08
IUPAC Name2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1
InChIInChI=1S/C22H19ClN6S2/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)
InChIKeyJICMAFPMLCMWKJ-UHFFFAOYSA-N
XLogP5.47
TPSA102.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile (CID 24968474) is 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1N1CCCCC1.
What is the InChIKey of 2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
The InChIKey is JICMAFPMLCMWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6S2/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-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile has a molecular weight of 467.02 g/mol, XLogP of 5.47, 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-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 24968474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).