N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide

C22H24N2O6S — CID 166189943

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide
SMILESCCC(NC(=O)C(=O)N(C)C1CS(=O)(=O)c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O6S/c1-3-16(14-8-9-18-19(12-14)30-11-10-29-18)23-21(25)22(26)24(2)17-13-31(27,28)20-7-5-4-6-15(17)20/h4-9,12,16-17H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyUZSWAAJOBRYOBE-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.01
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide (PubChem CID 166189943) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide
PubChem CID166189943
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide
SMILESCCC(NC(=O)C(=O)N(C)C1CS(=O)(=O)c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H24N2O6S/c1-3-16(14-8-9-18-19(12-14)30-11-10-29-18)23-21(25)22(26)24(2)17-13-31(27,28)20-7-5-4-6-15(17)20/h4-9,12,16-17H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyUZSWAAJOBRYOBE-UHFFFAOYSA-N
XLogP2.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
2-(2-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopropane-1-carboxamide
CID 55907604
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine-3-carboxamide
CID 119742450
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoylamino]-N-ethyl-N-methylpropanamide
CID 167775101
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 102554840
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide (CID 166189943) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide is CCC(NC(=O)C(=O)N(C)C1CS(=O)(=O)c2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide?
The InChIKey is UZSWAAJOBRYOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-16(14-8-9-18-19(12-14)30-11-10-29-18)23-21(25)22(26)24(2)17-13-31(27,28)20-7-5-4-6-15(17)20/h4-9,12,16-17H,3,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide has a molecular weight of 444.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-N'-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N'-methyloxamide is sourced from PubChem (CID 166189943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).