9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C17H21N3O4S — CID 127406371

IUPAC9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1CC2CCC(CN1)N2C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C17H21N3O4S/c21-16-10-14-5-6-15(11-18-16)20(14)17(22)12-3-1-4-13(9-12)19-7-2-8-25(19,23)24/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,21)
InChIKeyXHGNARMODWZGCB-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.72
Rot. Bonds2

About 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 127406371) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID127406371
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESO=C1CC2CCC(CN1)N2C(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C17H21N3O4S/c21-16-10-14-5-6-15(11-18-16)20(14)17(22)12-3-1-4-13(9-12)19-7-2-8-25(19,23)24/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,21)
InChIKeyXHGNARMODWZGCB-UHFFFAOYSA-N
XLogP0.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 120655887
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
(2S,3aR,7aS)-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149884
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 51319088
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 51473315
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120998010
N-methyl-3-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)-N-phenylbenzamide
CID 127405935
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537198
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone;hydrochloride
CID 119633878

Frequently Asked Questions

What is the IUPAC name of 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 127406371) is 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is O=C1CC2CCC(CN1)N2C(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is XHGNARMODWZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c21-16-10-14-5-6-15(11-18-16)20(14)17(22)12-3-1-4-13(9-12)19-7-2-8-25(19,23)24/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,21).
What are the key properties of 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 363.44 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 127406371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).