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

C25H19N5OS2 — CID 122188757

IUPAC2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(C)cc4)n3)c2C#N)cc1
InChIInChI=1S/C25H19N5OS2/c1-15-3-5-17(6-4-15)24-29-18(13-32-24)14-33-25-21(12-27)22(20(11-26)23(28)30-25)16-7-9-19(31-2)10-8-16/h3-10,13H,14H2,1-2H3,(H2,28,30)
InChIKeyCMWMTHOOROSVAG-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.81
Rot. Bonds6

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

2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 122188757) has the molecular formula C25H19N5OS2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID122188757
Molecular FormulaC25H19N5OS2
Molecular Weight469.60 g/mol
Exact Mass469.10
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(C)cc4)n3)c2C#N)cc1
InChIInChI=1S/C25H19N5OS2/c1-15-3-5-17(6-4-15)24-29-18(13-32-24)14-33-25-21(12-27)22(20(11-26)23(28)30-25)16-7-9-19(31-2)10-8-16/h3-10,13H,14H2,1-2H3,(H2,28,30)
InChIKeyCMWMTHOOROSVAG-UHFFFAOYSA-N
XLogP5.81
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 122188757) is 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(C)cc4)n3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is CMWMTHOOROSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5OS2/c1-15-3-5-17(6-4-15)24-29-18(13-32-24)14-33-25-21(12-27)22(20(11-26)23(28)30-25)16-7-9-19(31-2)10-8-16/h3-10,13H,14H2,1-2H3,(H2,28,30).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 469.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-6-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).