N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine

C11H19N3O3S — CID 64904807

IUPACN-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)12-6-9-13-14-10(17-9)8-4-5-18(15,16)7-8/h8,12H,4-7H2,1-3H3
InChIKeyYRESVDLKPCNPLH-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.86
Rot. Bonds3

About N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine

N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 64904807) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID64904807
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC NameN-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)12-6-9-13-14-10(17-9)8-4-5-18(15,16)7-8/h8,12H,4-7H2,1-3H3
InChIKeyYRESVDLKPCNPLH-UHFFFAOYSA-N
XLogP0.86
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 64904807) is N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nnc(C2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is YRESVDLKPCNPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-11(2,3)12-6-9-13-14-10(17-9)8-4-5-18(15,16)7-8/h8,12H,4-7H2,1-3H3.
What are the key properties of N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 273.36 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 64904807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).