1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride

C18H27ClN2OS — CID 154889834

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCc1cc(C)cc(CSCC(=O)N2CC[C@H]3CC[C@@H](C2)N3)c1.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-13-7-14(2)9-15(8-13)11-22-12-18(21)20-6-5-16-3-4-17(10-20)19-16;/h7-9,16-17,19H,3-6,10-12H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyPLZQKRLIQKWMGN-PPPUBMIESA-N
MW354.95 g/mol
LogP3.31
Rot. Bonds4

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride (PubChem CID 154889834) has the molecular formula C18H27ClN2OS and a molecular weight of 354.95 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride
PubChem CID154889834
Molecular FormulaC18H27ClN2OS
Molecular Weight354.95 g/mol
Exact Mass354.15
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride
SMILESCc1cc(C)cc(CSCC(=O)N2CC[C@H]3CC[C@@H](C2)N3)c1.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-13-7-14(2)9-15(8-13)11-22-12-18(21)20-6-5-16-3-4-17(10-20)19-16;/h7-9,16-17,19H,3-6,10-12H2,1-2H3;1H/t16-,17+;/m1./s1
InChIKeyPLZQKRLIQKWMGN-PPPUBMIESA-N
XLogP3.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.95
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 119634816
1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone
CID 125158918
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-prop-2-enylsulfanylethanone;hydrochloride
CID 154884938
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone;hydrochloride
CID 119635911
N-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide;hydrochloride
CID 119636207
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride (CID 154889834) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride is Cc1cc(C)cc(CSCC(=O)N2CC[C@H]3CC[C@@H](C2)N3)c1.Cl.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride?
The InChIKey is PLZQKRLIQKWMGN-PPPUBMIESA-N. The full InChI is InChI=1S/C18H26N2OS.ClH/c1-13-7-14(2)9-15(8-13)11-22-12-18(21)20-6-5-16-3-4-17(10-20)19-16;/h7-9,16-17,19H,3-6,10-12H2,1-2H3;1H/t16-,17+;/m1./s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride has a molecular weight of 354.95 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone;hydrochloride is sourced from PubChem (CID 154889834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).