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

C12H20N2O3S — CID 115082531

IUPAC2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine
SMILESCNCCc1coc(CC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H20N2O3S/c1-13-5-2-11-9-17-12(14-11)8-10-3-6-18(15,16)7-4-10/h9-10,13H,2-8H2,1H3
InChIKeyQHGNSWLBDZHBOB-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.80
Rot. Bonds5

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

2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine (PubChem CID 115082531) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine
PubChem CID115082531
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine
SMILESCNCCc1coc(CC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C12H20N2O3S/c1-13-5-2-11-9-17-12(14-11)8-10-3-6-18(15,16)7-4-10/h9-10,13H,2-8H2,1H3
InChIKeyQHGNSWLBDZHBOB-UHFFFAOYSA-N
XLogP0.80
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115082575
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
N-methyl-3-[2-[(1-methylpiperidin-4-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115082563
N-methyl-3-[2-(oxan-4-ylmethyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115082555
N-methyl-2-[2-(oxan-2-ylmethyl)-1,3-oxazol-4-yl]ethanamine
CID 115083290
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115082501
2-[2-(1,1-dioxothian-3-yl)-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082683
N-methyl-3-[2-(oxan-3-ylmethyl)-1,3-oxazol-4-yl]propan-1-amine
CID 115083477
N-methyl-2-[2-(2-methylpropyl)-1,3-oxazol-4-yl]ethanamine
CID 115084221
N-methyl-1-[2-(thian-4-ylmethyl)-1,3-oxazol-4-yl]methanamine
CID 115082516
2-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 115081294
N-methyl-2-[2-(thiophen-2-ylmethyl)-1,3-oxazol-4-yl]ethanamine
CID 115084790

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine?
The IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine (CID 115082531) is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine is CNCCc1coc(CC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine?
The InChIKey is QHGNSWLBDZHBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-13-5-2-11-9-17-12(14-11)8-10-3-6-18(15,16)7-4-10/h9-10,13H,2-8H2,1H3.
What are the key properties of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine?
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine has a molecular weight of 272.37 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 115082531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).