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

C23H14ClN5O2S — CID 136641172

IUPAC2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C23H14ClN5O2S/c24-15-5-1-14(2-6-15)22-28-16(11-31-22)12-32-23-19(10-26)20(18(9-25)21(27)29-23)13-3-7-17(30)8-4-13/h1-8,11,30H,12H2,(H2,27,29)
InChIKeyFEWHBKNCPFWPQH-UHFFFAOYSA-N
MW459.92 g/mol
LogP5.38
Rot. Bonds5

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

2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 136641172) has the molecular formula C23H14ClN5O2S and a molecular weight of 459.92 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID136641172
Molecular FormulaC23H14ClN5O2S
Molecular Weight459.92 g/mol
Exact Mass459.06
IUPAC Name2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C23H14ClN5O2S/c24-15-5-1-14(2-6-15)22-28-16(11-31-22)12-32-23-19(10-26)20(18(9-25)21(27)29-23)13-3-7-17(30)8-4-13/h1-8,11,30H,12H2,(H2,27,29)
InChIKeyFEWHBKNCPFWPQH-UHFFFAOYSA-N
XLogP5.38
TPSA132.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.38
H-Bond Donors ≤ 52
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-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile (CID 136641172) is 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(O)cc1.
What is the InChIKey of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is FEWHBKNCPFWPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN5O2S/c24-15-5-1-14(2-6-15)22-28-16(11-31-22)12-32-23-19(10-26)20(18(9-25)21(27)29-23)13-3-7-17(30)8-4-13/h1-8,11,30H,12H2,(H2,27,29).
What are the key properties of 2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 459.92 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 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-(4-hydroxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 136641172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).