4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole

C12H19N3O3S — CID 120719401

IUPAC4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1C2CCNCC1CC2
InChIInChI=1S/C12H19N3O3S/c1-8-12(9(2)18-14-8)19(16,17)15-10-3-4-11(15)7-13-6-5-10/h10-11,13H,3-7H2,1-2H3
InChIKeyZAWHUINPDPUSED-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.81
Rot. Bonds2

About 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole

4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole (PubChem CID 120719401) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
PubChem CID120719401
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1C2CCNCC1CC2
InChIInChI=1S/C12H19N3O3S/c1-8-12(9(2)18-14-8)19(16,17)15-10-3-4-11(15)7-13-6-5-10/h10-11,13H,3-7H2,1-2H3
InChIKeyZAWHUINPDPUSED-UHFFFAOYSA-N
XLogP0.81
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(azetidin-3-yl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66203511
4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
CID 90627344
3,5-dimethyl-4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-1,2-oxazole
CID 154884055
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone
CID 119697373
4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
CID 168996153
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719577
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
3,5-dimethyl-4-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonyl-1,2-oxazole
CID 63259650
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719665

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole (CID 120719401) is 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1C2CCNCC1CC2.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZAWHUINPDPUSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8-12(9(2)18-14-8)19(16,17)15-10-3-4-11(15)7-13-6-5-10/h10-11,13H,3-7H2,1-2H3.
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 285.37 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 120719401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).