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

C24H15Cl2N5OS2 — CID 122188755

IUPAC2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)c(Cl)c4)n3)c2C#N)cc1
InChIInChI=1S/C24H15Cl2N5OS2/c1-32-16-5-2-13(3-6-16)21-17(9-27)22(29)31-24(18(21)10-28)34-12-15-11-33-23(30-15)14-4-7-19(25)20(26)8-14/h2-8,11H,12H2,1H3,(H2,29,31)
InChIKeyCBPHXHYFYWNXSM-UHFFFAOYSA-N
MW524.46 g/mol
LogP6.81
Rot. Bonds6

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

2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 122188755) has the molecular formula C24H15Cl2N5OS2 and a molecular weight of 524.46 g/mol. Its IUPAC name is 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID122188755
Molecular FormulaC24H15Cl2N5OS2
Molecular Weight524.46 g/mol
Exact Mass523.01
IUPAC Name2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)c(Cl)c4)n3)c2C#N)cc1
InChIInChI=1S/C24H15Cl2N5OS2/c1-32-16-5-2-13(3-6-16)21-17(9-27)22(29)31-24(18(21)10-28)34-12-15-11-33-23(30-15)14-4-7-19(25)20(26)8-14/h2-8,11H,12H2,1H3,(H2,29,31)
InChIKeyCBPHXHYFYWNXSM-UHFFFAOYSA-N
XLogP6.81
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Capadenoson
CID 9936489
Neladenoson
CID 46847262
4-Amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 90654606
3,5-Pyridinedicarbonitrile, 2-amino-6-(((2-(4-chlorophenyl)-4-thiazolyl)methyl)thio)-4-(4-methoxyphenyl)-
CID 122188742
2-Amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 122188744
2-Amino-6-[[5-chloro-2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188745
2-Amino-6-[[5-bromo-2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188746
2-Amino-4-(4-methoxyphenyl)-6-(1,3-thiazol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 122188747
2-Amino-4-(4-methoxyphenyl)-6-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 122188748
2-Amino-6-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188750
2-Amino-6-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188751
2-Amino-6-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188752

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 122188755) is 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCc3csc(-c4ccc(Cl)c(Cl)c4)n3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is CBPHXHYFYWNXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N5OS2/c1-32-16-5-2-13(3-6-16)21-17(9-27)22(29)31-24(18(21)10-28)34-12-15-11-33-23(30-15)14-4-7-19(25)20(26)8-14/h2-8,11H,12H2,1H3,(H2,29,31).
What are the key properties of 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 524.46 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).