2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole

C21H22FN3O3S2 — CID 53103046

IUPAC2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(-c2cnc(C3CCC3)o2)s1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H22FN3O3S2/c22-16-6-1-2-7-17(16)24-10-12-25(13-11-24)30(26,27)20-9-8-19(29-20)18-14-23-21(28-18)15-4-3-5-15/h1-2,6-9,14-15H,3-5,10-13H2
InChIKeyYYLGVXVUKUYLBU-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.32
Rot. Bonds5

About 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole

2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole (PubChem CID 53103046) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole
PubChem CID53103046
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(-c2cnc(C3CCC3)o2)s1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H22FN3O3S2/c22-16-6-1-2-7-17(16)24-10-12-25(13-11-24)30(26,27)20-9-8-19(29-20)18-14-23-21(28-18)15-4-3-5-15/h1-2,6-9,14-15H,3-5,10-13H2
InChIKeyYYLGVXVUKUYLBU-UHFFFAOYSA-N
XLogP4.32
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole?
The IUPAC name of 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole (CID 53103046) is 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole?
The canonical SMILES for 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole is O=S(=O)(c1ccc(-c2cnc(C3CCC3)o2)s1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole?
The InChIKey is YYLGVXVUKUYLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c22-16-6-1-2-7-17(16)24-10-12-25(13-11-24)30(26,27)20-9-8-19(29-20)18-14-23-21(28-18)15-4-3-5-15/h1-2,6-9,14-15H,3-5,10-13H2.
What are the key properties of 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole?
2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole has a molecular weight of 447.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-5-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,3-oxazole is sourced from PubChem (CID 53103046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).