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

C23H15ClN6OS2 — CID 122188759

IUPAC2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cn4)n3)c2C#N)cc1
InChIInChI=1S/C23H15ClN6OS2/c1-31-16-5-2-13(3-6-16)20-17(8-25)21(27)30-22(18(20)9-26)32-11-15-12-33-23(29-15)19-7-4-14(24)10-28-19/h2-7,10,12H,11H2,1H3,(H2,27,30)
InChIKeyYQDXCPYIECMKNJ-UHFFFAOYSA-N
MW491.00 g/mol
LogP5.55
Rot. Bonds6

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

2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 122188759) has the molecular formula C23H15ClN6OS2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID122188759
Molecular FormulaC23H15ClN6OS2
Molecular Weight491.00 g/mol
Exact Mass490.04
IUPAC Name2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cn4)n3)c2C#N)cc1
InChIInChI=1S/C23H15ClN6OS2/c1-31-16-5-2-13(3-6-16)20-17(8-25)21(27)30-22(18(20)9-26)32-11-15-12-33-23(29-15)19-7-4-14(24)10-28-19/h2-7,10,12H,11H2,1H3,(H2,27,30)
InChIKeyYQDXCPYIECMKNJ-UHFFFAOYSA-N
XLogP5.55
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 122188759) is 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)cn4)n3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is YQDXCPYIECMKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN6OS2/c1-31-16-5-2-13(3-6-16)20-17(8-25)21(27)30-22(18(20)9-26)32-11-15-12-33-23(29-15)19-7-4-14(24)10-28-19/h2-7,10,12H,11H2,1H3,(H2,27,30).
What are the key properties of 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 491.00 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-(5-chloro-2-pyridinyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).