[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C17H19N3O6S — CID 110646741

IUPAC[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N3O6S/c1-11-16(12(2)26-18-11)17(21)19-5-7-20(8-6-19)27(22,23)13-3-4-14-15(9-13)25-10-24-14/h3-4,9H,5-8,10H2,1-2H3
InChIKeyZZNLILMKBNESBT-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.17
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 110646741) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID110646741
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H19N3O6S/c1-11-16(12(2)26-18-11)17(21)19-5-7-20(8-6-19)27(22,23)13-3-4-14-15(9-13)25-10-24-14/h3-4,9H,5-8,10H2,1-2H3
InChIKeyZZNLILMKBNESBT-UHFFFAOYSA-N
XLogP1.17
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 36869290
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646655
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110646737
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 26261127
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 9150905
[4-[(2-chlorophenyl)methylsulfonyl]piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 110646748
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
1-[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796917
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110646744
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-cyclohexylmethanone
CID 110347021

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 110646741) is [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is ZZNLILMKBNESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-11-16(12(2)26-18-11)17(21)19-5-7-20(8-6-19)27(22,23)13-3-4-14-15(9-13)25-10-24-14/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 393.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 110646741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).