6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide

C14H10F3N3O2S — CID 75431416

IUPAC6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(Cc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C14H10F3N3O2S/c1-2-5-18-13(22)9-3-4-12(21)20(6-9)7-11-19-10(8-23-11)14(15,16)17/h1,3-4,6,8H,5,7H2,(H,18,22)
InChIKeyBGUCAALKPQHJBF-UHFFFAOYSA-N
MW341.31 g/mol
LogP1.73
Rot. Bonds4

About 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide

6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 75431416) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
PubChem CID75431416
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(=O)n(Cc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C14H10F3N3O2S/c1-2-5-18-13(22)9-3-4-12(21)20(6-9)7-11-19-10(8-23-11)14(15,16)17/h1,3-4,6,8H,5,7H2,(H,18,22)
InChIKeyBGUCAALKPQHJBF-UHFFFAOYSA-N
XLogP1.73
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide (CID 75431416) is 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide is C#CCNC(=O)c1ccc(=O)n(Cc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is BGUCAALKPQHJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-2-5-18-13(22)9-3-4-12(21)20(6-9)7-11-19-10(8-23-11)14(15,16)17/h1,3-4,6,8H,5,7H2,(H,18,22).
What are the key properties of 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide?
6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 341.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-prop-2-ynyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 75431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).