3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

C16H14F3N3OS — CID 47976108

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESCC(C)(C)c1ncc(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C16H14F3N3OS/c1-15(2,3)14-22-8-12(24-14)13(23)10(6-20)11-5-4-9(7-21-11)16(17,18)19/h4-5,7-8,10H,1-3H3
InChIKeyJMGWZYPXSMDKIS-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.34
Rot. Bonds3

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (PubChem CID 47976108) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
PubChem CID47976108
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESCC(C)(C)c1ncc(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C16H14F3N3OS/c1-15(2,3)14-22-8-12(24-14)13(23)10(6-20)11-5-4-9(7-21-11)16(17,18)19/h4-5,7-8,10H,1-3H3
InChIKeyJMGWZYPXSMDKIS-UHFFFAOYSA-N
XLogP4.34
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (CID 47976108) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is CC(C)(C)c1ncc(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The InChIKey is JMGWZYPXSMDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c1-15(2,3)14-22-8-12(24-14)13(23)10(6-20)11-5-4-9(7-21-11)16(17,18)19/h4-5,7-8,10H,1-3H3.
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile has a molecular weight of 353.37 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is sourced from PubChem (CID 47976108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).