2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C18H16F3N3O2S — CID 13381353

IUPAC2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C18H16F3N3O2S/c1-17(2,3)14-11(15(26)24-16-22-7-8-27-16)13(25)9-5-4-6-10(12(9)23-14)18(19,20)21/h4-8H,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyXTBDSYXEQUVYAU-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.55
Rot. Bonds2

About 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 13381353) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID13381353
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C18H16F3N3O2S/c1-17(2,3)14-11(15(26)24-16-22-7-8-27-16)13(25)9-5-4-6-10(12(9)23-14)18(19,20)21/h4-8H,1-3H3,(H,23,25)(H,22,24,26)
InChIKeyXTBDSYXEQUVYAU-UHFFFAOYSA-N
XLogP4.55
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 13381353) is 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is CC(C)(C)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is XTBDSYXEQUVYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-17(2,3)14-11(15(26)24-16-22-7-8-27-16)13(25)9-5-4-6-10(12(9)23-14)18(19,20)21/h4-8H,1-3H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 13381353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).