3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride

C20H25ClN2O2S — CID 119635171

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-2-24-17-12-18(14-6-4-3-5-7-14)25-19(17)20(23)22-11-10-15-8-9-16(13-22)21-15;/h3-7,12,15-16,21H,2,8-11,13H2,1H3;1H
InChIKeyZVENIJKONZIVTN-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.20
Rot. Bonds4

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride (PubChem CID 119635171) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride
PubChem CID119635171
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride
SMILESCCOc1cc(-c2ccccc2)sc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C20H24N2O2S.ClH/c1-2-24-17-12-18(14-6-4-3-5-7-14)25-19(17)20(23)22-11-10-15-8-9-16(13-22)21-15;/h3-7,12,15-16,21H,2,8-11,13H2,1H3;1H
InChIKeyZVENIJKONZIVTN-UHFFFAOYSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

(3-ethoxy-5-phenylthiophen-2-yl)-[(3R,4R)-3-hydroxy-4-methylpiperidin-1-yl]methanone
CID 97062903
(3-ethoxy-5-phenylthiophen-2-yl)-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone
CID 97062901
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-ethoxy-5-phenylthiophene-2-carboxamide
CID 119455398
(3-methoxy-5-phenylthiophen-2-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578955
3-ethoxy-5-phenyl-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 119449775
1-[4-(3-ethoxy-5-phenylthiophene-2-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521653
N-[[1-(3-ethoxy-5-phenylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 52845992
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
(3-aminopiperidin-1-yl)-(3-methoxy-5-phenylthiophen-2-yl)methanone;hydrochloride
CID 119379893
(4-aminopiperidin-1-yl)-(3-methoxy-5-phenylthiophen-2-yl)methanone
CID 119375235
N-(4-aminocyclohexyl)-3-ethoxy-5-phenylthiophene-2-carboxamide;hydrochloride
CID 119474680
3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-6-phenyl-1H-pyridin-2-one;hydrochloride
CID 119637585

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride (CID 119635171) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride is CCOc1cc(-c2ccccc2)sc1C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride?
The InChIKey is ZVENIJKONZIVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.ClH/c1-2-24-17-12-18(14-6-4-3-5-7-14)25-19(17)20(23)22-11-10-15-8-9-16(13-22)21-15;/h3-7,12,15-16,21H,2,8-11,13H2,1H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride has a molecular weight of 392.95 g/mol, XLogP of 4.20, 4 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-(3-ethoxy-5-phenylthiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119635171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).