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

C25H19ClN4O2S2 — CID 122188824

IUPAC4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile
SMILESCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)cc(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C25H19ClN4O2S2/c1-2-28-24-20(11-27)19(16-5-8-21-22(9-16)32-14-31-21)10-23(30-24)33-12-18-13-34-25(29-18)15-3-6-17(26)7-4-15/h3-10,13H,2,12,14H2,1H3,(H,28,30)
InChIKeyMRSGQNLXAIVSEO-UHFFFAOYSA-N
MW507.04 g/mol
LogP6.85
Rot. Bonds7

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

4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile (PubChem CID 122188824) has the molecular formula C25H19ClN4O2S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile
PubChem CID122188824
Molecular FormulaC25H19ClN4O2S2
Molecular Weight507.04 g/mol
Exact Mass506.06
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile
SMILESCCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)cc(-c2ccc3c(c2)OCO3)c1C#N
InChIInChI=1S/C25H19ClN4O2S2/c1-2-28-24-20(11-27)19(16-5-8-21-22(9-16)32-14-31-21)10-23(30-24)33-12-18-13-34-25(29-18)15-3-6-17(26)7-4-15/h3-10,13H,2,12,14H2,1H3,(H,28,30)
InChIKeyMRSGQNLXAIVSEO-UHFFFAOYSA-N
XLogP6.85
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.04
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile (CID 122188824) is 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile is CCNc1nc(SCc2csc(-c3ccc(Cl)cc3)n2)cc(-c2ccc3c(c2)OCO3)c1C#N.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile?
The InChIKey is MRSGQNLXAIVSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S2/c1-2-28-24-20(11-27)19(16-5-8-21-22(9-16)32-14-31-21)10-23(30-24)33-12-18-13-34-25(29-18)15-3-6-17(26)7-4-15/h3-10,13H,2,12,14H2,1H3,(H,28,30).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile has a molecular weight of 507.04 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-2-(ethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 122188824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).