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

C24H17N5OS2 — CID 122188748

IUPAC2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4)n3)c2C#N)cc1
InChIInChI=1S/C24H17N5OS2/c1-30-18-9-7-15(8-10-18)21-19(11-25)22(27)29-24(20(21)12-26)32-14-17-13-31-23(28-17)16-5-3-2-4-6-16/h2-10,13H,14H2,1H3,(H2,27,29)
InChIKeyNDOSNWYPBJCLHL-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.50
Rot. Bonds6

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

2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 122188748) has the molecular formula C24H17N5OS2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID122188748
Molecular FormulaC24H17N5OS2
Molecular Weight455.57 g/mol
Exact Mass455.09
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4)n3)c2C#N)cc1
InChIInChI=1S/C24H17N5OS2/c1-30-18-9-7-15(8-10-18)21-19(11-25)22(27)29-24(20(21)12-26)32-14-17-13-31-23(28-17)16-5-3-2-4-6-16/h2-10,13H,14H2,1H3,(H2,27,29)
InChIKeyNDOSNWYPBJCLHL-UHFFFAOYSA-N
XLogP5.50
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.50
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-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 122188748) is 2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccc4)n3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is NDOSNWYPBJCLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS2/c1-30-18-9-7-15(8-10-18)21-19(11-25)22(27)29-24(20(21)12-26)32-14-17-13-31-23(28-17)16-5-3-2-4-6-16/h2-10,13H,14H2,1H3,(H2,27,29).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 455.57 g/mol, XLogP of 5.50, 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-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).