2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C13H21N3O2S — CID 79968590

IUPAC2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1CCCCCC1c1nc(C2CSCCO2)no1
InChIInChI=1S/C13H21N3O2S/c14-10-5-3-1-2-4-9(10)13-15-12(16-18-13)11-8-19-7-6-17-11/h9-11H,1-8,14H2
InChIKeyVBPRGLOGMUMHEK-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.25
Rot. Bonds2

About 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 79968590) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID79968590
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1CCCCCC1c1nc(C2CSCCO2)no1
InChIInChI=1S/C13H21N3O2S/c14-10-5-3-1-2-4-9(10)13-15-12(16-18-13)11-8-19-7-6-17-11/h9-11H,1-8,14H2
InChIKeyVBPRGLOGMUMHEK-UHFFFAOYSA-N
XLogP2.25
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 79968590) is 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is NC1CCCCCC1c1nc(C2CSCCO2)no1.
What is the InChIKey of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is VBPRGLOGMUMHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c14-10-5-3-1-2-4-9(10)13-15-12(16-18-13)11-8-19-7-6-17-11/h9-11H,1-8,14H2.
What are the key properties of 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 283.40 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 79968590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).