3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride

C16H21ClN2OS — CID 119637410

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1Cc2ccccc2S1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H20N2OS.ClH/c19-16(15-9-11-3-1-2-4-14(11)20-15)18-8-7-12-5-6-13(10-18)17-12;/h1-4,12-13,15,17H,5-10H2;1H
InChIKeyPRNDRHWNLHDSKV-UHFFFAOYSA-N
MW324.88 g/mol
LogP2.48
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 119637410) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID119637410
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1Cc2ccccc2S1)N1CCC2CCC(C1)N2
InChIInChI=1S/C16H20N2OS.ClH/c19-16(15-9-11-3-1-2-4-14(11)20-15)18-8-7-12-5-6-13(10-18)17-12;/h1-4,12-13,15,17H,5-10H2;1H
InChIKeyPRNDRHWNLHDSKV-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

2,3-dihydro-1-benzothiophen-2-yl-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564492
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917621
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]methanone
CID 124739031
2,3-dihydro-1-benzothiophen-2-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43415901
2,3-dihydro-1-benzothiophen-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562129
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727500
[4-(2-chloroethyl)piperazin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 79206104
2,3-dihydro-1-benzothiophen-2-yl-(2-phenylmorpholin-4-yl)methanone
CID 134040086
2,3-dihydro-1-benzothiophen-2-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550731
N-[1-(2,3-dihydro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
CID 51315508
[(2R)-2,3-dihydro-1-benzothiophen-2-yl]-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95569108
[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759137

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 119637410) is 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride is Cl.O=C(C1Cc2ccccc2S1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is PRNDRHWNLHDSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS.ClH/c19-16(15-9-11-3-1-2-4-14(11)20-15)18-8-7-12-5-6-13(10-18)17-12;/h1-4,12-13,15,17H,5-10H2;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 324.88 g/mol, XLogP of 2.48, 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(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119637410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).