2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

C19H24ClN3O3S — CID 119544574

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1.Cl
InChIInChI=1S/C19H23N3O3S.ClH/c1-20-12-14-8-10-21(11-9-14)18(23)13-22-16-6-2-4-15-5-3-7-17(19(15)16)26(22,24)25;/h2-7,14,20H,8-13H2,1H3;1H
InChIKeyYWJOZPDUIOQBAG-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.23
Rot. Bonds4

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 119544574) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID119544574
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1.Cl
InChIInChI=1S/C19H23N3O3S.ClH/c1-20-12-14-8-10-21(11-9-14)18(23)13-22-16-6-2-4-15-5-3-7-17(19(15)16)26(22,24)25;/h2-7,14,20H,8-13H2,1H3;1H
InChIKeyYWJOZPDUIOQBAG-UHFFFAOYSA-N
XLogP2.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 3407406
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 18130481
1-(1,4-diazepan-1-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 119416147
[2-(azepan-1-yl)-2-oxoethyl] 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 7829472
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2446309
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-(methylamino)propyl]acetamide
CID 119431562
N-(2-amino-2-methylpropyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
CID 119627907
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
CID 119457098
N-[3-(cyclopropylmethoxy)propyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 51257458
10-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]acridin-9-one;hydrochloride
CID 119544334
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 31141458
N-(2-amino-2-ethylbutyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
CID 119641534

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride (CID 119544574) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is CNCC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1.Cl.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is YWJOZPDUIOQBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S.ClH/c1-20-12-14-8-10-21(11-9-14)18(23)13-22-16-6-2-4-15-5-3-7-17(19(15)16)26(22,24)25;/h2-7,14,20H,8-13H2,1H3;1H.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 409.94 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119544574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).