[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C23H25N3O4S — CID 4807385

IUPAC[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c(C)c1
InChIInChI=1S/C23H25N3O4S/c1-16-9-10-20(17(2)15-16)31(28,29)26-13-11-25(12-14-26)23(27)21-18(3)30-24-22(21)19-7-5-4-6-8-19/h4-10,15H,11-14H2,1-3H3
InChIKeyQAKOYUKCXKVQFF-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.41
Rot. Bonds4

About [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 4807385) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID4807385
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c(C)c1
InChIInChI=1S/C23H25N3O4S/c1-16-9-10-20(17(2)15-16)31(28,29)26-13-11-25(12-14-26)23(27)21-18(3)30-24-22(21)19-7-5-4-6-8-19/h4-10,15H,11-14H2,1-3H3
InChIKeyQAKOYUKCXKVQFF-UHFFFAOYSA-N
XLogP3.41
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 4807385) is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is QAKOYUKCXKVQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16-9-10-20(17(2)15-16)31(28,29)26-13-11-25(12-14-26)23(27)21-18(3)30-24-22(21)19-7-5-4-6-8-19/h4-10,15H,11-14H2,1-3H3.
What are the key properties of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 439.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 4807385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).