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

C22H26N2O5S — CID 108508056

IUPACN-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)NC(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O5S/c1-29-14-13-24(19-12-15-30(27,28)16-19)22(26)21(25)23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,23,25)
InChIKeyVKZIQSISIHKDPT-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.55
Rot. Bonds7

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

N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (PubChem CID 108508056) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
PubChem CID108508056
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
SMILESCOCCN(C(=O)C(=O)NC(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N2O5S/c1-29-14-13-24(19-12-15-30(27,28)16-19)22(26)21(25)23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,23,25)
InChIKeyVKZIQSISIHKDPT-UHFFFAOYSA-N
XLogP1.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.55
H-Bond Donors ≤ 51
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
N-butan-2-yl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108505466
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515179
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-(4-amino-3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108516105
N'-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522298
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527263
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-N'-(2-methoxyethyl)oxamide
CID 108527246
N-[3-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108527257
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992822
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxy-5-methylphenyl)-N'-(2-methoxyethyl)oxamide
CID 108522701

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The IUPAC name of N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide (CID 108508056) is N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide.
What is the SMILES notation for N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The canonical SMILES for N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is COCCN(C(=O)C(=O)NC(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
The InChIKey is VKZIQSISIHKDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-29-14-13-24(19-12-15-30(27,28)16-19)22(26)21(25)23-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3,(H,23,25).
What are the key properties of N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide?
N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide has a molecular weight of 430.53 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide is sourced from PubChem (CID 108508056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).