N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide

C21H21N3O6 — CID 16801227

IUPACN-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O6/c25-19(22-11-14-4-2-1-3-5-14)20(26)23-12-18-24(8-9-28-18)21(27)15-6-7-16-17(10-15)30-13-29-16/h1-7,10,18H,8-9,11-13H2,(H,22,25)(H,23,26)
InChIKeyKZUSLUOTXKPSTE-UHFFFAOYSA-N
MW411.41 g/mol
LogP0.65
Rot. Bonds5

About N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide

N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide (PubChem CID 16801227) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide
PubChem CID16801227
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC NameN-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O6/c25-19(22-11-14-4-2-1-3-5-14)20(26)23-12-18-24(8-9-28-18)21(27)15-6-7-16-17(10-15)30-13-29-16/h1-7,10,18H,8-9,11-13H2,(H,22,25)(H,23,26)
InChIKeyKZUSLUOTXKPSTE-UHFFFAOYSA-N
XLogP0.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.65
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'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 7196177
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
2-[[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]methyl]-N-benzylmorpholine-4-carboxamide
CID 46060446
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140132
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N'-[(4-chlorophenyl)methyl]-N-[[3-(thiophene-2-carbonyl)-1,3-oxazolidin-2-yl]methyl]oxamide
CID 12005904
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(thiophene-2-carbonyl)-1,3-oxazolidin-2-yl]methyl]oxamide
CID 7196205
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(thiophene-2-carbonyl)-1,3-oxazolidin-2-yl]methyl]oxamide
CID 7196214

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide?
The IUPAC name of N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide (CID 16801227) is N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide.
What is the SMILES notation for N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide?
The canonical SMILES for N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide is O=C(NCc1ccccc1)C(=O)NCC1OCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide?
The InChIKey is KZUSLUOTXKPSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-19(22-11-14-4-2-1-3-5-14)20(26)23-12-18-24(8-9-28-18)21(27)15-6-7-16-17(10-15)30-13-29-16/h1-7,10,18H,8-9,11-13H2,(H,22,25)(H,23,26).
What are the key properties of N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide?
N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide has a molecular weight of 411.41 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N'-benzyloxamide is sourced from PubChem (CID 16801227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).