5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole

C27H26FN3O3S — CID 18825244

IUPAC5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1nc(S(=O)(=O)c2ccc(F)cc2)c(N2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C27H26FN3O3S/c1-20-7-5-6-10-24(20)25-29-26(35(32,33)23-13-11-22(28)12-14-23)27(34-25)31-17-15-30(16-18-31)19-21-8-3-2-4-9-21/h2-14H,15-19H2,1H3
InChIKeyHSSXMHKOSWFYCP-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.94
Rot. Bonds6

About 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole

5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole (PubChem CID 18825244) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole
PubChem CID18825244
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccccc1-c1nc(S(=O)(=O)c2ccc(F)cc2)c(N2CCN(Cc3ccccc3)CC2)o1
InChIInChI=1S/C27H26FN3O3S/c1-20-7-5-6-10-24(20)25-29-26(35(32,33)23-13-11-22(28)12-14-23)27(34-25)31-17-15-30(16-18-31)19-21-8-3-2-4-9-21/h2-14H,15-19H2,1H3
InChIKeyHSSXMHKOSWFYCP-UHFFFAOYSA-N
XLogP4.94
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825236
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2964756
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)-1,3-oxazole
CID 18827069
4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824800
4-[2-(2-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]morpholine
CID 1154472
4-(4-chlorophenyl)sulfonyl-2-(2-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824802
N-[(4-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazol-5-amine
CID 18825299
5-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-methylphenyl)-1,3-oxazole
CID 16649658
1-[4-(benzenesulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 18825733
5-(azepan-1-yl)-2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 2139834
4-(4-chlorophenyl)sulfonyl-2-(2-fluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,3-oxazole
CID 18826888
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 4825667

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole (CID 18825244) is 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole is Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(F)cc2)c(N2CCN(Cc3ccccc3)CC2)o1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole?
The InChIKey is HSSXMHKOSWFYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-20-7-5-6-10-24(20)25-29-26(35(32,33)23-13-11-22(28)12-14-23)27(34-25)31-17-15-30(16-18-31)19-21-8-3-2-4-9-21/h2-14H,15-19H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole?
5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole has a molecular weight of 491.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-4-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 18825244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).