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

C18H23N3O4S2 — CID 9151130

IUPAC1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C18H23N3O4S2/c1-13-4-6-16(7-5-13)26-12-17(22)20-8-10-21(11-9-20)27(23,24)18-14(2)19-25-15(18)3/h4-7H,8-12H2,1-3H3
InChIKeyXWLOQSNECZMLGB-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.23
Rot. Bonds5

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

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 9151130) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID9151130
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
InChIInChI=1S/C18H23N3O4S2/c1-13-4-6-16(7-5-13)26-12-17(22)20-8-10-21(11-9-20)27(23,24)18-14(2)19-25-15(18)3/h4-7H,8-12H2,1-3H3
InChIKeyXWLOQSNECZMLGB-UHFFFAOYSA-N
XLogP2.23
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone with MolForge

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Related Compounds

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 18121547
2-(2,4-difluorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 18093106
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 24571751
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24602030
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24587280
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 55532814
ethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutanoate
CID 9151213
2-(4-methylphenyl)sulfanyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46566261

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone (CID 9151130) is 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1.
What is the InChIKey of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is XWLOQSNECZMLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-13-4-6-16(7-5-13)26-12-17(22)20-8-10-21(11-9-20)27(23,24)18-14(2)19-25-15(18)3/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 409.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 9151130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).