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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone

C23H27N3O4S — CID 55340423

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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H27N3O4S/c27-21(24-14-10-18(11-15-24)23(28)25-12-2-1-3-13-25)16-26-19-8-4-6-17-7-5-9-20(22(17)19)31(26,29)30/h4-9,18H,1-3,10-16H2
InChIKeyGYIWDIMTQDBSEW-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.60
Rot. Bonds3

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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone

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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 55340423) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.

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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID55340423
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H27N3O4S/c27-21(24-14-10-18(11-15-24)23(28)25-12-2-1-3-13-25)16-26-19-8-4-6-17-7-5-9-20(22(17)19)31(26,29)30/h4-9,18H,1-3,10-16H2
InChIKeyGYIWDIMTQDBSEW-UHFFFAOYSA-N
XLogP2.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.60
H-Bond Donors ≤ 50
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (CID 55340423) 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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1CCC(C(=O)N2CCCCC2)CC1.
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is GYIWDIMTQDBSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-21(24-14-10-18(11-15-24)23(28)25-12-2-1-3-13-25)16-26-19-8-4-6-17-7-5-9-20(22(17)19)31(26,29)30/h4-9,18H,1-3,10-16H2.
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 441.55 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 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-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55340423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).