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

C18H21FN4O5S — CID 22022976

IUPAC3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole
SMILESCS(=O)(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C18H21FN4O5S/c1-29(24,25)23-7-5-22(6-8-23)17-3-2-13(10-15(17)19)16-11-14(28-20-16)12-26-18-4-9-27-21-18/h2-4,9-10,14H,5-8,11-12H2,1H3
InChIKeyKRVGKPUHCLRCFB-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.47
Rot. Bonds6

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

3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole (PubChem CID 22022976) has the molecular formula C18H21FN4O5S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole
PubChem CID22022976
Molecular FormulaC18H21FN4O5S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole
SMILESCS(=O)(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C18H21FN4O5S/c1-29(24,25)23-7-5-22(6-8-23)17-3-2-13(10-15(17)19)16-11-14(28-20-16)12-26-18-4-9-27-21-18/h2-4,9-10,14H,5-8,11-12H2,1H3
InChIKeyKRVGKPUHCLRCFB-UHFFFAOYSA-N
XLogP1.47
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole?
The IUPAC name of 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole (CID 22022976) is 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole.
What is the SMILES notation for 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole?
The canonical SMILES for 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole is CS(=O)(=O)N1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1.
What is the InChIKey of 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole?
The InChIKey is KRVGKPUHCLRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O5S/c1-29(24,25)23-7-5-22(6-8-23)17-3-2-13(10-15(17)19)16-11-14(28-20-16)12-26-18-4-9-27-21-18/h2-4,9-10,14H,5-8,11-12H2,1H3.
What are the key properties of 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole?
3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole has a molecular weight of 424.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole is sourced from PubChem (CID 22022976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).