3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride

C13H19ClN2OS — CID 119635898

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride
SMILESCc1cscc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-9-7-17-8-12(9)13(16)15-5-4-10-2-3-11(6-15)14-10;/h7-8,10-11,14H,2-6H2,1H3;1H
InChIKeyKJLLLKOTUFXBRF-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.44
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride (PubChem CID 119635898) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride
PubChem CID119635898
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride
SMILESCc1cscc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C13H18N2OS.ClH/c1-9-7-17-8-12(9)13(16)15-5-4-10-2-3-11(6-15)14-10;/h7-8,10-11,14H,2-6H2,1H3;1H
InChIKeyKJLLLKOTUFXBRF-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-thiophen-3-yl-3-pyridinyl)methanone
CID 119635243
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
CID 119638645
(4-methylthiophen-3-yl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 136512721
(2-chloro-5-hydroxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 106502690
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methyl-1,2-oxazol-5-yl)methanone
CID 81483357
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82771946
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride (CID 119635898) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride is Cc1cscc1C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride?
The InChIKey is KJLLLKOTUFXBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS.ClH/c1-9-7-17-8-12(9)13(16)15-5-4-10-2-3-11(6-15)14-10;/h7-8,10-11,14H,2-6H2,1H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride has a molecular weight of 286.83 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119635898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).