N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide

C11H20N2O3S — CID 90584426

IUPACN'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCC1(OC)CCSC1
InChIInChI=1S/C11H20N2O3S/c1-3-5-12-9(14)10(15)13-7-11(16-2)4-6-17-8-11/h3-8H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyXCEJMTHSAVXIKU-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.15
Rot. Bonds5

About N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide

N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide (PubChem CID 90584426) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide.

Molecular Properties

Compound NameN'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide
PubChem CID90584426
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC NameN'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide
SMILESCCCNC(=O)C(=O)NCC1(OC)CCSC1
InChIInChI=1S/C11H20N2O3S/c1-3-5-12-9(14)10(15)13-7-11(16-2)4-6-17-8-11/h3-8H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyXCEJMTHSAVXIKU-UHFFFAOYSA-N
XLogP0.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide?
The IUPAC name of N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide (CID 90584426) is N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide.
What is the SMILES notation for N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide?
The canonical SMILES for N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide is CCCNC(=O)C(=O)NCC1(OC)CCSC1.
What is the InChIKey of N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide?
The InChIKey is XCEJMTHSAVXIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-3-5-12-9(14)10(15)13-7-11(16-2)4-6-17-8-11/h3-8H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide?
N'-[(3-methoxythiolan-3-yl)methyl]-N-propyloxamide has a molecular weight of 260.36 g/mol, XLogP of 0.15, 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-propyloxamide is sourced from PubChem (CID 90584426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).