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

C27H26FN3O3S — CID 18825236

IUPAC5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26FN3O3S/c1-20-7-13-24(14-8-20)35(32,33)26-27(34-25(29-26)22-9-11-23(28)12-10-22)31-17-15-30(16-18-31)19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3
InChIKeyNEQWUIMBENCBGV-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.94
Rot. Bonds6

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

5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (PubChem CID 18825236) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
PubChem CID18825236
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H26FN3O3S/c1-20-7-13-24(14-8-20)35(32,33)26-27(34-25(29-26)22-9-11-23(28)12-10-22)31-17-15-30(16-18-31)19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3
InChIKeyNEQWUIMBENCBGV-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole (CID 18825236) is 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
The InChIKey is NEQWUIMBENCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-20-7-13-24(14-8-20)35(32,33)26-27(34-25(29-26)22-9-11-23(28)12-10-22)31-17-15-30(16-18-31)19-21-5-3-2-4-6-21/h2-14H,15-19H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole?
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-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)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole is sourced from PubChem (CID 18825236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).