1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride

C14H21ClN2OS — CID 119636692

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccs1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H20N2OS.ClH/c17-14(6-5-13-2-1-9-18-13)16-8-7-11-3-4-12(10-16)15-11;/h1-2,9,11-12,15H,3-8,10H2;1H
InChIKeyCITOUXPBPMYOOA-UHFFFAOYSA-N
MW300.85 g/mol
LogP2.46
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride (PubChem CID 119636692) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
PubChem CID119636692
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
SMILESCl.O=C(CCc1cccs1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H20N2OS.ClH/c17-14(6-5-13-2-1-9-18-13)16-8-7-11-3-4-12(10-16)15-11;/h1-2,9,11-12,15H,3-8,10H2;1H
InChIKeyCITOUXPBPMYOOA-UHFFFAOYSA-N
XLogP2.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one
CID 119636693
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636396
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
1-[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 171688420
1-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124955122
N-[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide;hydrochloride
CID 119636972
1-(4-pyrrol-1-ylpiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 110721301
1-(1,3-oxazolidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 110740009
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119635255
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride (CID 119636692) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride is Cl.O=C(CCc1cccs1)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride?
The InChIKey is CITOUXPBPMYOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.ClH/c17-14(6-5-13-2-1-9-18-13)16-8-7-11-3-4-12(10-16)15-11;/h1-2,9,11-12,15H,3-8,10H2;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride has a molecular weight of 300.85 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 119636692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).