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

C11H18N2O3S — CID 115082501

IUPAC1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine
SMILESCC(N)c1coc(CC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H18N2O3S/c1-8(12)10-7-16-11(13-10)6-9-2-4-17(14,15)5-3-9/h7-9H,2-6,12H2,1H3
InChIKeyHFHOFOHCIGOUIX-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.06
Rot. Bonds3

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

1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine (PubChem CID 115082501) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine
PubChem CID115082501
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine
SMILESCC(N)c1coc(CC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C11H18N2O3S/c1-8(12)10-7-16-11(13-10)6-9-2-4-17(14,15)5-3-9/h7-9H,2-6,12H2,1H3
InChIKeyHFHOFOHCIGOUIX-UHFFFAOYSA-N
XLogP1.06
TPSA86.19 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 ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(piperidin-4-ylmethyl)-1,3-oxazol-4-yl]ethanamine
CID 115082506
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115082327
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082531
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115082575
1-[2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-oxazol-4-yl]ethanamine
CID 115083115
1-[2-(2-methylpropyl)-1,3-oxazol-4-yl]ethanamine
CID 115084208
1-[2-(oxan-4-ylmethyl)-1,3-oxazol-4-yl]ethanol
CID 115082429
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
1-[2-(2-morpholin-4-ylethyl)-1,3-oxazol-4-yl]ethanamine
CID 115084712
1-[5-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115077377
N-methyl-1-[2-(oxolan-3-ylmethyl)-1,3-oxazol-4-yl]ethanamine
CID 115082353

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine?
The IUPAC name of 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine (CID 115082501) is 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine.
What is the SMILES notation for 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine?
The canonical SMILES for 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine is CC(N)c1coc(CC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine?
The InChIKey is HFHOFOHCIGOUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8(12)10-7-16-11(13-10)6-9-2-4-17(14,15)5-3-9/h7-9H,2-6,12H2,1H3.
What are the key properties of 1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine?
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine has a molecular weight of 258.34 g/mol, XLogP of 1.06, 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-4-yl)methyl]-1,3-oxazol-4-yl]ethanamine is sourced from PubChem (CID 115082501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).