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

C12H19N3O2S — CID 79963704

IUPAC3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(C3CSCCO3)no2)C1
InChIInChI=1S/C12H19N3O2S/c13-9-3-1-2-8(6-9)12-14-11(15-17-12)10-7-18-5-4-16-10/h8-10H,1-7,13H2
InChIKeyUJKOLQIYYHKWBV-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.86
Rot. Bonds2

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

3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 79963704) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID79963704
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(C3CSCCO3)no2)C1
InChIInChI=1S/C12H19N3O2S/c13-9-3-1-2-8(6-9)12-14-11(15-17-12)10-7-18-5-4-16-10/h8-10H,1-7,13H2
InChIKeyUJKOLQIYYHKWBV-UHFFFAOYSA-N
XLogP1.86
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65331227
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 64981970
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-ol
CID 79968592
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 79968590
4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200505
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 66031794
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
cis-(1S,3R)-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323443
3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 63043501
2-[5-(3-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104826978
2,2-dimethyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 79966683
N-cyclopropyl-3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79969966

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 79963704) is 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCCC(c2nc(C3CSCCO3)no2)C1.
What is the InChIKey of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is UJKOLQIYYHKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-9-3-1-2-8(6-9)12-14-11(15-17-12)10-7-18-5-4-16-10/h8-10H,1-7,13H2.
What are the key properties of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 79963704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).