2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

C27H21ClFN5O2S2 — CID 46853341

IUPAC2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NCCF)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C27H21ClFN5O2S2/c28-19-5-1-18(2-6-19)26-33-20(15-37-26)16-38-27-23(14-31)24(22(13-30)25(34-27)32-10-9-29)17-3-7-21(8-4-17)36-12-11-35/h1-8,15,35H,9-12,16H2,(H,32,34)
InChIKeyPLNMBADJRPDOIC-UHFFFAOYSA-N
MW566.08 g/mol
LogP6.31
Rot. Bonds11

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 46853341) has the molecular formula C27H21ClFN5O2S2 and a molecular weight of 566.08 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
PubChem CID46853341
Molecular FormulaC27H21ClFN5O2S2
Molecular Weight566.08 g/mol
Exact Mass565.08
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NCCF)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1
InChIInChI=1S/C27H21ClFN5O2S2/c28-19-5-1-18(2-6-19)26-33-20(15-37-26)16-38-27-23(14-31)24(22(13-30)25(34-27)32-10-9-29)17-3-7-21(8-4-17)36-12-11-35/h1-8,15,35H,9-12,16H2,(H,32,34)
InChIKeyPLNMBADJRPDOIC-UHFFFAOYSA-N
XLogP6.31
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Capadenoson
CID 9936489
Neladenoson
CID 46847262
Neladenoson Bialanate
CID 56848985
4-Amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile
CID 90654602
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-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3,5-dicarbonitrile
CID 122188749
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-(3-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 122188753

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 46853341) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(NCCF)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is PLNMBADJRPDOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5O2S2/c28-19-5-1-18(2-6-19)26-33-20(15-37-26)16-38-27-23(14-31)24(22(13-30)25(34-27)32-10-9-29)17-3-7-21(8-4-17)36-12-11-35/h1-8,15,35H,9-12,16H2,(H,32,34).
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 566.08 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-fluoroethylamino)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 46853341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).