2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole

C27H34N2O3S — CID 18890403

IUPAC2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3ccc(C(C)(C)C)cc3)oc2N2CCC(C)CC2)cc1
InChIInChI=1S/C27H34N2O3S/c1-6-20-7-13-23(14-8-20)33(30,31)25-26(29-17-15-19(2)16-18-29)32-24(28-25)21-9-11-22(12-10-21)27(3,4)5/h7-14,19H,6,15-18H2,1-5H3
InChIKeyUVZGAURKEPUGCP-UHFFFAOYSA-N
MW466.65 g/mol
LogP6.27
Rot. Bonds5

About 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole

2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole (PubChem CID 18890403) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
PubChem CID18890403
Molecular FormulaC27H34N2O3S
Molecular Weight466.65 g/mol
Exact Mass466.23
IUPAC Name2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
SMILESCCc1ccc(S(=O)(=O)c2nc(-c3ccc(C(C)(C)C)cc3)oc2N2CCC(C)CC2)cc1
InChIInChI=1S/C27H34N2O3S/c1-6-20-7-13-23(14-8-20)33(30,31)25-26(29-17-15-19(2)16-18-29)32-24(28-25)21-9-11-22(12-10-21)27(3,4)5/h7-14,19H,6,15-18H2,1-5H3
InChIKeyUVZGAURKEPUGCP-UHFFFAOYSA-N
XLogP6.27
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole (CID 18890403) is 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole is CCc1ccc(S(=O)(=O)c2nc(-c3ccc(C(C)(C)C)cc3)oc2N2CCC(C)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
The InChIKey is UVZGAURKEPUGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-6-20-7-13-23(14-8-20)33(30,31)25-26(29-17-15-19(2)16-18-29)32-24(28-25)21-9-11-22(12-10-21)27(3,4)5/h7-14,19H,6,15-18H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole?
2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole has a molecular weight of 466.65 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-(4-ethylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole is sourced from PubChem (CID 18890403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).