N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide

C12H22N2O3S — CID 90584429

IUPACN'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide
SMILESCOC1(CNC(=O)C(=O)NCC(C)C)CCSC1
InChIInChI=1S/C12H22N2O3S/c1-9(2)6-13-10(15)11(16)14-7-12(17-3)4-5-18-8-12/h9H,4-8H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyZZLICOKHYHGZMP-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.40
Rot. Bonds5

About N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide

N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide (PubChem CID 90584429) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide
PubChem CID90584429
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide
SMILESCOC1(CNC(=O)C(=O)NCC(C)C)CCSC1
InChIInChI=1S/C12H22N2O3S/c1-9(2)6-13-10(15)11(16)14-7-12(17-3)4-5-18-8-12/h9H,4-8H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyZZLICOKHYHGZMP-UHFFFAOYSA-N
XLogP0.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide (CID 90584429) is N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide is COC1(CNC(=O)C(=O)NCC(C)C)CCSC1.
What is the InChIKey of N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide?
The InChIKey is ZZLICOKHYHGZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(2)6-13-10(15)11(16)14-7-12(17-3)4-5-18-8-12/h9H,4-8H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide?
N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide has a molecular weight of 274.39 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxythiolan-3-yl)methyl]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 90584429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).