1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine

C11H18N2O3S — CID 115082669

IUPAC1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1coc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N2O3S/c1-8(12-2)10-6-16-11(13-10)9-4-3-5-17(14,15)7-9/h6,8-9,12H,3-5,7H2,1-2H3
InChIKeyLHLVCCDBEGJMSA-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.25
Rot. Bonds3

About 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine

1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine (PubChem CID 115082669) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
PubChem CID115082669
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1coc(C2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C11H18N2O3S/c1-8(12-2)10-6-16-11(13-10)9-4-3-5-17(14,15)7-9/h6,8-9,12H,3-5,7H2,1-2H3
InChIKeyLHLVCCDBEGJMSA-UHFFFAOYSA-N
XLogP1.25
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxothian-4-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082210
2-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082683
1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]ethanone
CID 115082603
1-[2-(1-ethylpyrrolidin-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082080
N-methyl-1-[2-(1-propan-2-ylpyrrolidin-2-yl)-1,3-oxazol-4-yl]ethanamine
CID 115082822
1-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]propan-2-ol
CID 115082018
1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-5-yl]ethanamine
CID 115085576
2-(2-cyclopentyl-1,3-oxazol-4-yl)propan-1-ol
CID 115084623
2-(2-cyclohexyl-1,3-oxazol-4-yl)propan-1-ol
CID 115084637
2-[2-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]acetic acid
CID 115045543
1-[2-(1,1-dioxothian-3-yl)-1,3-thiazol-5-yl]ethanamine
CID 115090388
1-[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 115337095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine (CID 115082669) is 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine is CNC(C)c1coc(C2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
The InChIKey is LHLVCCDBEGJMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8(12-2)10-6-16-11(13-10)9-4-3-5-17(14,15)7-9/h6,8-9,12H,3-5,7H2,1-2H3.
What are the key properties of 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine?
1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine has a molecular weight of 258.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 115082669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).