4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C14H15N3O2S2 — CID 106602068

IUPAC4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESNC1CSCC1c1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C14H15N3O2S2/c15-9-6-20-5-8(9)14-16-13(17-19-14)11-7-21-12-4-2-1-3-10(12)18-11/h1-4,8-9,11H,5-7,15H2
InChIKeyNQXVOWNZRDVCNQ-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.45
Rot. Bonds2

About 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 106602068) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound Name4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID106602068
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESNC1CSCC1c1nc(C2CSc3ccccc3O2)no1
InChIInChI=1S/C14H15N3O2S2/c15-9-6-20-5-8(9)14-16-13(17-19-14)11-7-21-12-4-2-1-3-10(12)18-11/h1-4,8-9,11H,5-7,15H2
InChIKeyNQXVOWNZRDVCNQ-UHFFFAOYSA-N
XLogP2.45
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine with MolForge

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Related Compounds

(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106600482
N-cyclopropyl-3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-amine
CID 106601961
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83191926
4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83200505
1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106600408
4-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 107924599
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)thiolan-3-amine
CID 83200734
4-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 83192101
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 106602056
3-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106602043
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 106602074

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 106602068) is 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is NC1CSCC1c1nc(C2CSc3ccccc3O2)no1.
What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is NQXVOWNZRDVCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c15-9-6-20-5-8(9)14-16-13(17-19-14)11-7-21-12-4-2-1-3-10(12)18-11/h1-4,8-9,11H,5-7,15H2.
What are the key properties of 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 321.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 106602068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).