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

C23H16N6OS2 — CID 122188758

IUPAC2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccn4)n3)c2C#N)cc1
InChIInChI=1S/C23H16N6OS2/c1-30-16-7-5-14(6-8-16)20-17(10-24)21(26)29-22(18(20)11-25)31-12-15-13-32-23(28-15)19-4-2-3-9-27-19/h2-9,13H,12H2,1H3,(H2,26,29)
InChIKeyPZHUEYIPPSPYPV-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.89
Rot. Bonds6

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

2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 122188758) has the molecular formula C23H16N6OS2 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID122188758
Molecular FormulaC23H16N6OS2
Molecular Weight456.56 g/mol
Exact Mass456.08
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccn4)n3)c2C#N)cc1
InChIInChI=1S/C23H16N6OS2/c1-30-16-7-5-14(6-8-16)20-17(10-24)21(26)29-22(18(20)11-25)31-12-15-13-32-23(28-15)19-4-2-3-9-27-19/h2-9,13H,12H2,1H3,(H2,26,29)
InChIKeyPZHUEYIPPSPYPV-UHFFFAOYSA-N
XLogP4.89
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.89
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-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 122188758) is 2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccccn4)n3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is PZHUEYIPPSPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6OS2/c1-30-16-7-5-14(6-8-16)20-17(10-24)21(26)29-22(18(20)11-25)31-12-15-13-32-23(28-15)19-4-2-3-9-27-19/h2-9,13H,12H2,1H3,(H2,26,29).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 456.56 g/mol, XLogP of 4.89, 6 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-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).