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

C22H25N3O3S — CID 18825067

IUPAC2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-7-9-19(10-8-16)29(26,27)21-22(25-13-11-24(3)12-14-25)28-20(23-21)18-6-4-5-17(2)15-18/h4-10,15H,11-14H2,1-3H3
InChIKeyAMNPOLFNARCIDY-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.54
Rot. Bonds4

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

2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (PubChem CID 18825067) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
PubChem CID18825067
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2N2CCN(C)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-7-9-19(10-8-16)29(26,27)21-22(25-13-11-24(3)12-14-25)28-20(23-21)18-6-4-5-17(2)15-18/h4-10,15H,11-14H2,1-3H3
InChIKeyAMNPOLFNARCIDY-UHFFFAOYSA-N
XLogP3.54
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824750
1-[4-[2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-yl]piperazin-1-yl]propan-1-one
CID 53044992
4-[4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 16958132
4-[4-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 1206113
4-(benzenesulfonyl)-2-(3-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18824804
5-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)-1,3-oxazole
CID 18825223
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 4825667
4-(benzenesulfonyl)-2-(4-methylphenyl)-5-pyrrolidin-1-yl-1,3-oxazole
CID 18824739
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]morpholine
CID 16649988
1-[4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-yl]butan-1-one
CID 51045430
4-[4-(benzenesulfonyl)-2-(3-methylphenyl)-1,3-oxazol-5-yl]-2,6-dimethylmorpholine
CID 18824824
2-(4-bromophenyl)-4-(4-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole
CID 18825915

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The IUPAC name of 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole (CID 18825067) is 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole.
What is the SMILES notation for 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The canonical SMILES for 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2N2CCN(C)CC2)cc1.
What is the InChIKey of 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
The InChIKey is AMNPOLFNARCIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-7-9-19(10-8-16)29(26,27)21-22(25-13-11-24(3)12-14-25)28-20(23-21)18-6-4-5-17(2)15-18/h4-10,15H,11-14H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole?
2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole has a molecular weight of 411.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperazin-1-yl)-1,3-oxazole is sourced from PubChem (CID 18825067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).