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

C24H14ClN5O2S2 — CID 122188744

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H14ClN5O2S2/c25-15-4-1-13(2-5-15)23-29-16(10-33-23)11-34-24-18(9-27)21(17(8-26)22(28)30-24)14-3-6-19-20(7-14)32-12-31-19/h1-7,10H,11-12H2,(H2,28,30)
InChIKeyQNHKNTPLFYZVAI-UHFFFAOYSA-N
MW504.00 g/mol
LogP5.87
Rot. Bonds5

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

2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 122188744) has the molecular formula C24H14ClN5O2S2 and a molecular weight of 504.00 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID122188744
Molecular FormulaC24H14ClN5O2S2
Molecular Weight504.00 g/mol
Exact Mass503.03
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C24H14ClN5O2S2/c25-15-4-1-13(2-5-15)23-29-16(10-33-23)11-34-24-18(9-27)21(17(8-26)22(28)30-24)14-3-6-19-20(7-14)32-12-31-19/h1-7,10H,11-12H2,(H2,28,30)
InChIKeyQNHKNTPLFYZVAI-UHFFFAOYSA-N
XLogP5.87
TPSA117.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.00
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 122188744) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is QNHKNTPLFYZVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClN5O2S2/c25-15-4-1-13(2-5-15)23-29-16(10-33-23)11-34-24-18(9-27)21(17(8-26)22(28)30-24)14-3-6-19-20(7-14)32-12-31-19/h1-7,10H,11-12H2,(H2,28,30).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 504.00 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 122188744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).