2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C20H15F3N4O2S2 — CID 1301872

IUPAC2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1
InChIInChI=1S/C20H15F3N4O2S2/c1-2-29-13-5-3-12(4-6-13)16-9-15(20(21,22)23)14(10-24)18(26-16)31-11-17(28)27-19-25-7-8-30-19/h3-9H,2,11H2,1H3,(H,25,27,28)
InChIKeyXBQZZUGXASVSRK-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.23
Rot. Bonds7

About 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 1301872) has the molecular formula C20H15F3N4O2S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID1301872
Molecular FormulaC20H15F3N4O2S2
Molecular Weight464.49 g/mol
Exact Mass464.06
IUPAC Name2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1
InChIInChI=1S/C20H15F3N4O2S2/c1-2-29-13-5-3-12(4-6-13)16-9-15(20(21,22)23)14(10-24)18(26-16)31-11-17(28)27-19-25-7-8-30-19/h3-9H,2,11H2,1H3,(H,25,27,28)
InChIKeyXBQZZUGXASVSRK-UHFFFAOYSA-N
XLogP5.23
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 1301872) is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nccs3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is XBQZZUGXASVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S2/c1-2-29-13-5-3-12(4-6-13)16-9-15(20(21,22)23)14(10-24)18(26-16)31-11-17(28)27-19-25-7-8-30-19/h3-9H,2,11H2,1H3,(H,25,27,28).
What are the key properties of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 464.49 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1301872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).