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-(1-phenylethyl)propanamide

C21H20N2O3S — CID 2962936

IUPAC2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24)
InChIKeyOIZTXNCDTTTWPM-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.61
Rot. Bonds4

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)-N-(1-phenylethyl)propanamide

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-(1-phenylethyl)propanamide (PubChem CID 2962936) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 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)-N-(1-phenylethyl)propanamide.

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)-N-(1-phenylethyl)propanamide
PubChem CID2962936
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
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)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24)
InChIKeyOIZTXNCDTTTWPM-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
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)-N-(1-phenylethyl)propanamide 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-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(1-phenylethyl)propanamide?
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)-N-(1-phenylethyl)propanamide (CID 2962936) 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)-N-(1-phenylethyl)propanamide.
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)-N-(1-phenylethyl)propanamide?
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)-N-(1-phenylethyl)propanamide is CC(NC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1.
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)-N-(1-phenylethyl)propanamide?
The InChIKey is OIZTXNCDTTTWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24).
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)-N-(1-phenylethyl)propanamide?
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-(1-phenylethyl)propanamide has a molecular weight of 380.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 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)-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 2962936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).