N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide

C23H28N2O5S — CID 108523631

IUPACN',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O5S/c1-30-14-13-25(21-12-15-31(28,29)18-21)23(27)22(26)24(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3
InChIKeyACORSUJALJWZBK-UHFFFAOYSA-N
MW444.55 g/mol
LogP1.88
Rot. Bonds8

About N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide

N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide (PubChem CID 108523631) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
PubChem CID108523631
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H28N2O5S/c1-30-14-13-25(21-12-15-31(28,29)18-21)23(27)22(26)24(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3
InChIKeyACORSUJALJWZBK-UHFFFAOYSA-N
XLogP1.88
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-oxoacetamide
CID 108507035
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108508056
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-tert-butyl-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-methoxyethyl)oxamide
CID 108527290
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515179
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453

Frequently Asked Questions

What is the IUPAC name of N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide?
The IUPAC name of N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide (CID 108523631) is N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide is COCCN(C(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide?
The InChIKey is ACORSUJALJWZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-30-14-13-25(21-12-15-31(28,29)18-21)23(27)22(26)24(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3.
What are the key properties of N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide?
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide has a molecular weight of 444.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 108523631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).