1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine

C12H20N2O3S — CID 115086201

IUPAC1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1cnc(CC2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H20N2O3S/c1-9(13-2)11-8-14-12(17-11)7-10-5-3-4-6-18(10,15)16/h8-10,13H,3-7H2,1-2H3
InChIKeyNBCNJMMXDSDCAS-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.46
Rot. Bonds4

About 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine

1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine (PubChem CID 115086201) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine
PubChem CID115086201
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1cnc(CC2CCCCS2(=O)=O)o1
InChIInChI=1S/C12H20N2O3S/c1-9(13-2)11-8-14-12(17-11)7-10-5-3-4-6-18(10,15)16/h8-10,13H,3-7H2,1-2H3
InChIKeyNBCNJMMXDSDCAS-UHFFFAOYSA-N
XLogP1.46
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[2-(oxan-2-ylmethyl)-1,3-oxazol-5-yl]ethanamine
CID 115086199
N-methyl-1-[2-(oxolan-3-ylmethyl)-1,3-oxazol-5-yl]ethanamine
CID 115085273
N-methyl-1-[2-(piperidin-3-ylmethyl)-1,3-oxazol-5-yl]ethanamine
CID 115086366
N-methyl-1-(2-propyl-1,3-oxazol-5-yl)ethanamine
CID 115087026
N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 113422528
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine
CID 115088841
1-[3-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 115081413
1-[3-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081152
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
N-[[5-(1,1-dioxothian-2-yl)-1,3-oxazol-2-yl]methyl]-2-methylpropan-2-amine
CID 104522616
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-5-yl]ethanol
CID 115085191

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine (CID 115086201) is 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine is CNC(C)c1cnc(CC2CCCCS2(=O)=O)o1.
What is the InChIKey of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine?
The InChIKey is NBCNJMMXDSDCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(13-2)11-8-14-12(17-11)7-10-5-3-4-6-18(10,15)16/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine?
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine has a molecular weight of 272.37 g/mol, XLogP of 1.46, 4 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-2-yl)methyl]-1,3-oxazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 115086201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).