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-methylpiperidin-1-yl)ethanone

C18H20N2O3S — CID 2448700

IUPAC2-(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-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIInChI=1S/C18H20N2O3S/c1-13-8-10-19(11-9-13)17(21)12-20-15-6-2-4-14-5-3-7-16(18(14)15)24(20,22)23/h2-7,13H,8-12H2,1H3
InChIKeyVBEYBQNZWDBDTA-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.61
Rot. Bonds2

About 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-methylpiperidin-1-yl)ethanone

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-methylpiperidin-1-yl)ethanone (PubChem CID 2448700) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 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-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(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-methylpiperidin-1-yl)ethanone
PubChem CID2448700
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-(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-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIInChI=1S/C18H20N2O3S/c1-13-8-10-19(11-9-13)17(21)12-20-15-6-2-4-14-5-3-7-16(18(14)15)24(20,22)23/h2-7,13H,8-12H2,1H3
InChIKeyVBEYBQNZWDBDTA-UHFFFAOYSA-N
XLogP2.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

Fananserin
CID 60785
TG2-IN-3h
CID 73775533
2-[3-(4-Phenyl-1,2,3,6-tetrahydro-1-pyridyl)propyl]naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 14580027
2-[3-(4-Phenyl-piperidin-1-yl)-propyl]-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
CID 14580033
Pyrrolidine, 1-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-
CID 738896
3-[2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 15710740
N-benzyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-propan-2-ylacetamide
CID 2099879
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methylphenyl)acetamide
CID 2347280
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-prop-2-enylacetamide
CID 2435704
N-cyclohexyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 2444564
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylacetamide
CID 2446015
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 2462906

Frequently Asked Questions

What is the IUPAC name of 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-methylpiperidin-1-yl)ethanone?
The IUPAC name of 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-methylpiperidin-1-yl)ethanone (CID 2448700) is 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-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 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-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 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-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1.
What is the InChIKey of 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-methylpiperidin-1-yl)ethanone?
The InChIKey is VBEYBQNZWDBDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-8-10-19(11-9-13)17(21)12-20-15-6-2-4-14-5-3-7-16(18(14)15)24(20,22)23/h2-7,13H,8-12H2,1H3.
What are the key properties of 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-methylpiperidin-1-yl)ethanone?
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-methylpiperidin-1-yl)ethanone has a molecular weight of 344.44 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 2448700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).