2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C17H17FN6O2S2 — CID 3454146

IUPAC2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C17H17FN6O2S2/c1-10(20-15(26)11-5-3-4-6-12(11)18)14-22-23-17(24(14)2)28-9-13(25)21-16-19-7-8-27-16/h3-8,10H,9H2,1-2H3,(H,20,26)(H,19,21,25)
InChIKeyWPKAGZQMXYFSEF-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.63
Rot. Bonds7

About 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3454146) has the molecular formula C17H17FN6O2S2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID3454146
Molecular FormulaC17H17FN6O2S2
Molecular Weight420.50 g/mol
Exact Mass420.08
IUPAC Name2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C17H17FN6O2S2/c1-10(20-15(26)11-5-3-4-6-12(11)18)14-22-23-17(24(14)2)28-9-13(25)21-16-19-7-8-27-16/h3-8,10H,9H2,1-2H3,(H,20,26)(H,19,21,25)
InChIKeyWPKAGZQMXYFSEF-UHFFFAOYSA-N
XLogP2.63
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3454146) is 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nccs2)n1C.
What is the InChIKey of 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is WPKAGZQMXYFSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2S2/c1-10(20-15(26)11-5-3-4-6-12(11)18)14-22-23-17(24(14)2)28-9-13(25)21-16-19-7-8-27-16/h3-8,10H,9H2,1-2H3,(H,20,26)(H,19,21,25).
What are the key properties of 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 420.50 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3454146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).