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'-ethyl-N'-(4-methylphenyl)acetohydrazide

C21H21N3O3S — CID 26786941

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
SMILESCCN(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-23(17-12-10-15(2)11-13-17)22-20(25)14-24-18-8-4-6-16-7-5-9-19(21(16)18)28(24,26)27/h4-13H,3,14H2,1-2H3,(H,22,25)
InChIKeyRNPXYGLOHWQTQG-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.21
Rot. Bonds5

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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide

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'-ethyl-N'-(4-methylphenyl)acetohydrazide (PubChem CID 26786941) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide.

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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
PubChem CID26786941
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
SMILESCCN(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-23(17-12-10-15(2)11-13-17)22-20(25)14-24-18-8-4-6-16-7-5-9-19(21(16)18)28(24,26)27/h4-13H,3,14H2,1-2H3,(H,22,25)
InChIKeyRNPXYGLOHWQTQG-UHFFFAOYSA-N
XLogP3.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-N,N-diethylacetamide
CID 48532469
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-methoxyacetamide
CID 47129391
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,N-diethylacetamide
CID 4809885
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-(2-ethyl-6-methylphenyl)acetamide
CID 2701009
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 31803226
N-butyl-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-phenylacetamide
CID 43008463
N-[4-(diethylsulfamoyl)phenyl]-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 4257640
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
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
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 707076
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
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-methoxyphenyl)acetamide
CID 1016562

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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide?
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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide (CID 26786941) 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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide.
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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide?
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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide is CCN(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(C)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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide?
The InChIKey is RNPXYGLOHWQTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-23(17-12-10-15(2)11-13-17)22-20(25)14-24-18-8-4-6-16-7-5-9-19(21(16)18)28(24,26)27/h4-13H,3,14H2,1-2H3,(H,22,25).
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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide?
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'-ethyl-N'-(4-methylphenyl)acetohydrazide has a molecular weight of 395.48 g/mol, XLogP of 3.21, 5 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)-N'-ethyl-N'-(4-methylphenyl)acetohydrazide is sourced from PubChem (CID 26786941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).