3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide

C17H23N3O2S — CID 133328771

IUPAC3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)N1C2CCC1CN(C1=NS(=O)(=O)c3ccccc31)CC2
InChIInChI=1S/C17H23N3O2S/c1-12(2)20-13-7-8-14(20)11-19(10-9-13)17-15-5-3-4-6-16(15)23(21,22)18-17/h3-6,12-14H,7-11H2,1-2H3
InChIKeyHUWOOHFHIDRAQV-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.08
Rot. Bonds1

About 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide

3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 133328771) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID133328771
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide
SMILESCC(C)N1C2CCC1CN(C1=NS(=O)(=O)c3ccccc31)CC2
InChIInChI=1S/C17H23N3O2S/c1-12(2)20-13-7-8-14(20)11-19(10-9-13)17-15-5-3-4-6-16(15)23(21,22)18-17/h3-6,12-14H,7-11H2,1-2H3
InChIKeyHUWOOHFHIDRAQV-UHFFFAOYSA-N
XLogP2.08
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
CID 71644216
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 133352002
1-[1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-3-yl]pyrazol-4-yl]-3-methylimidazolidin-2-one
CID 126948655
3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133431566
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
3-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154735324
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid
CID 119208840
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133462505
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720336

Frequently Asked Questions

What is the IUPAC name of 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide (CID 133328771) is 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide is CC(C)N1C2CCC1CN(C1=NS(=O)(=O)c3ccccc31)CC2.
What is the InChIKey of 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is HUWOOHFHIDRAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12(2)20-13-7-8-14(20)11-19(10-9-13)17-15-5-3-4-6-16(15)23(21,22)18-17/h3-6,12-14H,7-11H2,1-2H3.
What are the key properties of 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide?
3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 333.46 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 133328771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).