3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine

C11H17N3OS — CID 65268877

IUPAC3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C11H17N3OS/c1-6(2)12-11-13-10(14-16-11)8-5-7-3-4-9(8)15-7/h6-9H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyBKMIXSUVMGHEAG-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.39
Rot. Bonds3

About 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine

3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65268877) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65268877
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)Nc1nc(C2CC3CCC2O3)ns1
InChIInChI=1S/C11H17N3OS/c1-6(2)12-11-13-10(14-16-11)8-5-7-3-4-9(8)15-7/h6-9H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyBKMIXSUVMGHEAG-UHFFFAOYSA-N
XLogP2.39
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65268877) is 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)Nc1nc(C2CC3CCC2O3)ns1.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is BKMIXSUVMGHEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-6(2)12-11-13-10(14-16-11)8-5-7-3-4-9(8)15-7/h6-9H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine?
3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 239.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65268877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).