3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

C14H19ClN2OS — CID 119636396

IUPAC3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)s1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H19ClN2OS/c15-13-5-3-12(19-13)4-6-14(18)17-8-7-10-1-2-11(9-17)16-10/h3,5,10-11,16H,1-2,4,6-9H2
InChIKeyQIRFCAYLJUKGJX-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.69
Rot. Bonds3

About 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one

3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (PubChem CID 119636396) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
PubChem CID119636396
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
SMILESO=C(CCc1ccc(Cl)s1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H19ClN2OS/c15-13-5-3-12(19-13)4-6-14(18)17-8-7-10-1-2-11(9-17)16-10/h3,5,10-11,16H,1-2,4,6-9H2
InChIKeyQIRFCAYLJUKGJX-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one with MolForge

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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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119636692
1-(azetidin-1-yl)-3-(5-chlorothiophen-2-yl)propan-1-one
CID 60559847
3-[(3S)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 97338880
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
CID 119638994
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119639328
1-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119635073
(2R)-1-[3-(5-chlorothiophen-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 75499802
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one (CID 119636396) is 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is O=C(CCc1ccc(Cl)s1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
The InChIKey is QIRFCAYLJUKGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c15-13-5-3-12(19-13)4-6-14(18)17-8-7-10-1-2-11(9-17)16-10/h3,5,10-11,16H,1-2,4,6-9H2.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one?
3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one has a molecular weight of 298.84 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one is sourced from PubChem (CID 119636396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).