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

C18H25N3O3S2 — CID 122512166

IUPAC3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole
SMILESCc1ccccc1N1CCN(S(=O)(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C18H25N3O3S2/c1-14-6-4-5-7-18(14)20-8-10-21(11-9-20)26(22,23)13-25-12-17-15(2)19-24-16(17)3/h4-7H,8-13H2,1-3H3
InChIKeyFMUHNCJGLSRVDD-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.94
Rot. Bonds6

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

3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole (PubChem CID 122512166) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole
PubChem CID122512166
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole
SMILESCc1ccccc1N1CCN(S(=O)(=O)CSCc2c(C)noc2C)CC1
InChIInChI=1S/C18H25N3O3S2/c1-14-6-4-5-7-18(14)20-8-10-21(11-9-20)26(22,23)13-25-12-17-15(2)19-24-16(17)3/h4-7H,8-13H2,1-3H3
InChIKeyFMUHNCJGLSRVDD-UHFFFAOYSA-N
XLogP2.94
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole (CID 122512166) is 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole is Cc1ccccc1N1CCN(S(=O)(=O)CSCc2c(C)noc2C)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole?
The InChIKey is FMUHNCJGLSRVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-14-6-4-5-7-18(14)20-8-10-21(11-9-20)26(22,23)13-25-12-17-15(2)19-24-16(17)3/h4-7H,8-13H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole has a molecular weight of 395.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethylsulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 122512166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).