N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide

C19H26N4O6 — CID 7196177

IUPACN'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N4O6/c1-22(2)7-3-6-20-17(24)18(25)21-11-16-23(8-9-27-16)19(26)13-4-5-14-15(10-13)29-12-28-14/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,20,24)(H,21,25)/t16-/m0/s1
InChIKeyYTTJDYGABAXZNN-INIZCTEOSA-N
MW406.44 g/mol
LogP-0.60
Rot. Bonds7

About N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide

N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide (PubChem CID 7196177) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
PubChem CID7196177
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC NameN'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N4O6/c1-22(2)7-3-6-20-17(24)18(25)21-11-16-23(8-9-27-16)19(26)13-4-5-14-15(10-13)29-12-28-14/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,20,24)(H,21,25)/t16-/m0/s1
InChIKeyYTTJDYGABAXZNN-INIZCTEOSA-N
XLogP-0.60
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide?
The IUPAC name of N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide (CID 7196177) is N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide.
What is the SMILES notation for N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide?
The canonical SMILES for N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide is CN(C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide?
The InChIKey is YTTJDYGABAXZNN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-22(2)7-3-6-20-17(24)18(25)21-11-16-23(8-9-27-16)19(26)13-4-5-14-15(10-13)29-12-28-14/h4-5,10,16H,3,6-9,11-12H2,1-2H3,(H,20,24)(H,21,25)/t16-/m0/s1.
What are the key properties of N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide?
N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide has a molecular weight of 406.44 g/mol, XLogP of -0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(1,3-benzodioxole-5-carbonyl)-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide is sourced from PubChem (CID 7196177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).