3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine

C11H18N2O3S — CID 115083160

IUPAC3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
SMILESNCCCc1coc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H18N2O3S/c12-5-1-3-9-8-16-11(13-9)7-10-4-2-6-17(10,14)15/h8,10H,1-7,12H2
InChIKeyLGNUZOJDADVLAA-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.69
Rot. Bonds5

About 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine

3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine (PubChem CID 115083160) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
PubChem CID115083160
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
SMILESNCCCc1coc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H18N2O3S/c12-5-1-3-9-8-16-11(13-9)7-10-4-2-6-17(10,14)15/h8,10H,1-7,12H2
InChIKeyLGNUZOJDADVLAA-UHFFFAOYSA-N
XLogP0.69
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
3-[2-[(1-methylpyrrolidin-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115083165
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115082404
3-(2-propyl-1,3-oxazol-4-yl)propan-1-amine
CID 115084229
[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 115088665
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
2-[5-[(1,1-dioxothiolan-2-yl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 115078218
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]-N-methylethanamine
CID 115082531
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
3-[2-(1-methylpiperidin-3-yl)-1,3-oxazol-4-yl]propan-1-amine
CID 115082709

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine (CID 115083160) is 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine is NCCCc1coc(CC2CCCS2(=O)=O)n1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine?
The InChIKey is LGNUZOJDADVLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c12-5-1-3-9-8-16-11(13-9)7-10-4-2-6-17(10,14)15/h8,10H,1-7,12H2.
What are the key properties of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine?
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine has a molecular weight of 258.34 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine is sourced from PubChem (CID 115083160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).