1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine

C12H19N3O4S — CID 60836572

IUPAC1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(CC3CCCO3)no2)C1
InChIInChI=1S/C12H19N3O4S/c16-20(17)5-3-9(8-20)13-7-12-14-11(15-19-12)6-10-2-1-4-18-10/h9-10,13H,1-8H2
InChIKeyPEFLLVCKIBTQHG-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.07
Rot. Bonds5

About 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine

1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine (PubChem CID 60836572) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
PubChem CID60836572
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2nc(CC3CCCO3)no2)C1
InChIInChI=1S/C12H19N3O4S/c16-20(17)5-3-9(8-20)13-7-12-14-11(15-19-12)6-10-2-1-4-18-10/h9-10,13H,1-8H2
InChIKeyPEFLLVCKIBTQHG-UHFFFAOYSA-N
XLogP0.07
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine with MolForge

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Related Compounds

1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine;hydrochloride
CID 2980201
N-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 63554855
1-[3-[(1,1-dioxothiolan-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 115081012
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 60683350
N,3,3-trimethyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347559
5-(3-chloropropyl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 43513448
1,1-dioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]thiolan-3-amine
CID 62571099
1-methoxy-N-methyl-3-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347046
N-[[4,6-dimethyl-2-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 62746529
3-(chloromethyl)-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 65155797
1,1-dioxo-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
CID 63922435
2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63345481

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine (CID 60836572) is 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine is O=S1(=O)CCC(NCc2nc(CC3CCCO3)no2)C1.
What is the InChIKey of 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
The InChIKey is PEFLLVCKIBTQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c16-20(17)5-3-9(8-20)13-7-12-14-11(15-19-12)6-10-2-1-4-18-10/h9-10,13H,1-8H2.
What are the key properties of 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine?
1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine has a molecular weight of 301.37 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]thiolan-3-amine is sourced from PubChem (CID 60836572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).