2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C18H13N5OS2 — CID 122188747

IUPAC2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3cscn3)c2C#N)cc1
InChIInChI=1S/C18H13N5OS2/c1-24-13-4-2-11(3-5-13)16-14(6-19)17(21)23-18(15(16)7-20)26-9-12-8-25-10-22-12/h2-5,8,10H,9H2,1H3,(H2,21,23)
InChIKeyXOUZHVIBEJKUDQ-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.83
Rot. Bonds5

About 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 122188747) has the molecular formula C18H13N5OS2 and a molecular weight of 379.47 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID122188747
Molecular FormulaC18H13N5OS2
Molecular Weight379.47 g/mol
Exact Mass379.06
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3cscn3)c2C#N)cc1
InChIInChI=1S/C18H13N5OS2/c1-24-13-4-2-11(3-5-13)16-14(6-19)17(21)23-18(15(16)7-20)26-9-12-8-25-10-22-12/h2-5,8,10H,9H2,1H3,(H2,21,23)
InChIKeyXOUZHVIBEJKUDQ-UHFFFAOYSA-N
XLogP3.83
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.83
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-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 122188747) is 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3cscn3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is XOUZHVIBEJKUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS2/c1-24-13-4-2-11(3-5-13)16-14(6-19)17(21)23-18(15(16)7-20)26-9-12-8-25-10-22-12/h2-5,8,10H,9H2,1H3,(H2,21,23).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 379.47 g/mol, XLogP of 3.83, 5 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-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).