3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

C17H21FN6O3S — CID 10158363

IUPAC3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESCS(=O)(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C17H21FN6O3S/c1-28(25,26)24-8-6-22(7-9-24)17-3-2-13(10-15(17)18)16-11-14(27-20-16)12-23-5-4-19-21-23/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyPBXYQTOKGLLDNJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.69
Rot. Bonds5

About 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole

3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 10158363) has the molecular formula C17H21FN6O3S and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
PubChem CID10158363
Molecular FormulaC17H21FN6O3S
Molecular Weight408.46 g/mol
Exact Mass408.14
IUPAC Name3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole
SMILESCS(=O)(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C17H21FN6O3S/c1-28(25,26)24-8-6-22(7-9-24)17-3-2-13(10-15(17)18)16-11-14(27-20-16)12-23-5-4-19-21-23/h2-5,10,14H,6-9,11-12H2,1H3
InChIKeyPBXYQTOKGLLDNJ-UHFFFAOYSA-N
XLogP0.69
TPSA92.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole (CID 10158363) is 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is CS(=O)(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1.
What is the InChIKey of 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is PBXYQTOKGLLDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O3S/c1-28(25,26)24-8-6-22(7-9-24)17-3-2-13(10-15(17)18)16-11-14(27-20-16)12-23-5-4-19-21-23/h2-5,10,14H,6-9,11-12H2,1H3.
What are the key properties of 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole?
3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 408.46 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10158363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).