2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

C25H19N5O2S2 — CID 122188756

IUPAC2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(OC)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C25H19N5O2S2/c1-31-18-7-3-15(4-8-18)22-20(11-26)23(28)30-25(21(22)12-27)34-14-17-13-33-24(29-17)16-5-9-19(32-2)10-6-16/h3-10,13H,14H2,1-2H3,(H2,28,30)
InChIKeyAIIYYCLQINCKBH-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.51
Rot. Bonds7

About 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 122188756) has the molecular formula C25H19N5O2S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID122188756
Molecular FormulaC25H19N5O2S2
Molecular Weight485.59 g/mol
Exact Mass485.10
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(OC)cc4)c3C#N)cs2)cc1
InChIInChI=1S/C25H19N5O2S2/c1-31-18-7-3-15(4-8-18)22-20(11-26)23(28)30-25(21(22)12-27)34-14-17-13-33-24(29-17)16-5-9-19(32-2)10-6-16/h3-10,13H,14H2,1-2H3,(H2,28,30)
InChIKeyAIIYYCLQINCKBH-UHFFFAOYSA-N
XLogP5.51
TPSA117.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 122188756) is 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is COc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc(OC)cc4)c3C#N)cs2)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is AIIYYCLQINCKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S2/c1-31-18-7-3-15(4-8-18)22-20(11-26)23(28)30-25(21(22)12-27)34-14-17-13-33-24(29-17)16-5-9-19(32-2)10-6-16/h3-10,13H,14H2,1-2H3,(H2,28,30).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 485.59 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).