3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole

C17H23N3O3S — CID 4597363

IUPAC3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C)cc1
InChIInChI=1S/C17H23N3O3S/c1-12-5-7-16(8-6-12)20-10-9-19(11-13(20)2)24(21,22)17-14(3)18-23-15(17)4/h5-8,13H,9-11H2,1-4H3
InChIKeyMZXWVPNRWZLBLX-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.50
Rot. Bonds3

About 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole

3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 4597363) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
PubChem CID4597363
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C)cc1
InChIInChI=1S/C17H23N3O3S/c1-12-5-7-16(8-6-12)20-10-9-19(11-13(20)2)24(21,22)17-14(3)18-23-15(17)4/h5-8,13H,9-11H2,1-4H3
InChIKeyMZXWVPNRWZLBLX-UHFFFAOYSA-N
XLogP2.50
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (CID 4597363) is 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is Cc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is MZXWVPNRWZLBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-5-7-16(8-6-12)20-10-9-19(11-13(20)2)24(21,22)17-14(3)18-23-15(17)4/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 349.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 4597363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).