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

C21H14F3N3O2S — CID 14140517

IUPAC2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1c(Cc2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)14-8-4-7-13-17(14)26-15(11-12-5-2-1-3-6-12)16(18(13)28)19(29)27-20-25-9-10-30-20/h1-10H,11H2,(H,26,28)(H,25,27,29)
InChIKeyMASNHTPQFZPOJP-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.85
Rot. Bonds4

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

2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 14140517) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID14140517
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESO=C(Nc1nccs1)c1c(Cc2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)14-8-4-7-13-17(14)26-15(11-12-5-2-1-3-6-12)16(18(13)28)19(29)27-20-25-9-10-30-20/h1-10H,11H2,(H,26,28)(H,25,27,29)
InChIKeyMASNHTPQFZPOJP-UHFFFAOYSA-N
XLogP4.85
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 14140517) is 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is O=C(Nc1nccs1)c1c(Cc2ccccc2)[nH]c2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is MASNHTPQFZPOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)14-8-4-7-13-17(14)26-15(11-12-5-2-1-3-6-12)16(18(13)28)19(29)27-20-25-9-10-30-20/h1-10H,11H2,(H,26,28)(H,25,27,29).
What are the key properties of 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 429.42 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 14140517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).