N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide

C13H16N2O5S — CID 108502630

IUPACN-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O5S/c1-20-11-4-2-9(3-5-11)14-12(16)13(17)15-10-6-7-21(18,19)8-10/h2-5,10H,6-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyOSQVSKVUDASQTA-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.06
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide

N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide (PubChem CID 108502630) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
PubChem CID108502630
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O5S/c1-20-11-4-2-9(3-5-11)14-12(16)13(17)15-10-6-7-21(18,19)8-10/h2-5,10H,6-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyOSQVSKVUDASQTA-UHFFFAOYSA-N
XLogP-0.06
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)thiourea
CID 40785237
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
1-[(3R)-1,1-dioxothian-3-yl]-3-(4-methoxyphenyl)urea
CID 95628329
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 42654840
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 39342660
N-(4-ethylcyclohexyl)-N'-(4-methoxyphenyl)oxamide
CID 124505093
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108985698
1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215603

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide (CID 108502630) is N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide?
The InChIKey is OSQVSKVUDASQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-20-11-4-2-9(3-5-11)14-12(16)13(17)15-10-6-7-21(18,19)8-10/h2-5,10H,6-8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide?
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide has a molecular weight of 312.35 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 108502630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).