3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride

C15H21ClN2OS2 — CID 119638907

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride
SMILESCl.O=C(C1SCCc2sccc21)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H20N2OS2.ClH/c18-15(14-12-4-7-19-13(12)5-8-20-14)17-6-3-10-1-2-11(9-17)16-10;/h4,7,10-11,14,16H,1-3,5-6,8-9H2;1H
InChIKeyJVIFBNKVMXSCRZ-UHFFFAOYSA-N
MW344.93 g/mol
LogP2.85
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride (PubChem CID 119638907) has the molecular formula C15H21ClN2OS2 and a molecular weight of 344.93 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride
PubChem CID119638907
Molecular FormulaC15H21ClN2OS2
Molecular Weight344.93 g/mol
Exact Mass344.08
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride
SMILESCl.O=C(C1SCCc2sccc21)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H20N2OS2.ClH/c18-15(14-12-4-7-19-13(12)5-8-20-14)17-6-3-10-1-2-11(9-17)16-10;/h4,7,10-11,14,16H,1-3,5-6,8-9H2;1H
InChIKeyJVIFBNKVMXSCRZ-UHFFFAOYSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone
CID 124574496
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl)pyrrolidine-3-carboxamide
CID 71926335
[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620372
[4-(1-aminoethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
CID 119520461
[3-(1-aminoethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone
CID 119596330
1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 97093031
1-[4-[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]piperazin-1-yl]propan-1-one
CID 97095206
(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695421
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride
CID 120743377
1-benzothiophen-5-yl(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636660
N-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)thiophen-2-yl]furan-2-carboxamide;hydrochloride
CID 119637667
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119636692

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride (CID 119638907) is 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride is Cl.O=C(C1SCCc2sccc21)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride?
The InChIKey is JVIFBNKVMXSCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2.ClH/c18-15(14-12-4-7-19-13(12)5-8-20-14)17-6-3-10-1-2-11(9-17)16-10;/h4,7,10-11,14,16H,1-3,5-6,8-9H2;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride has a molecular weight of 344.93 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119638907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).