N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide

C22H23N3O4S — CID 119106059

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)c1csc2ccccc12
InChIInChI=1S/C22H23N3O4S/c1-25(2)17(16-12-30-20-6-4-3-5-15(16)20)11-24-22(27)21(26)23-10-14-7-8-18-19(9-14)29-13-28-18/h3-9,12,17H,10-11,13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYSYBZFJYBWBCSQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.67
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide (PubChem CID 119106059) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide
PubChem CID119106059
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide
SMILESCN(C)C(CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)c1csc2ccccc12
InChIInChI=1S/C22H23N3O4S/c1-25(2)17(16-12-30-20-6-4-3-5-15(16)20)11-24-22(27)21(26)23-10-14-7-8-18-19(9-14)29-13-28-18/h3-9,12,17H,10-11,13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYSYBZFJYBWBCSQ-UHFFFAOYSA-N
XLogP2.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
CID 40847894
N-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]-2-chlorobenzamide
CID 121023264
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 42896409
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(1-benzothiophen-3-yl)ethylamino]acetamide
CID 167966171
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111843375
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 27555302
2-[acetyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161193

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide (CID 119106059) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide is CN(C)C(CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)c1csc2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide?
The InChIKey is YSYBZFJYBWBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-25(2)17(16-12-30-20-6-4-3-5-15(16)20)11-24-22(27)21(26)23-10-14-7-8-18-19(9-14)29-13-28-18/h3-9,12,17H,10-11,13H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide has a molecular weight of 425.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide is sourced from PubChem (CID 119106059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).