6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

C12H21N3OS2 — CID 79973347

IUPAC6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(C2CSCCS2)no1
InChIInChI=1S/C12H21N3OS2/c13-6-4-2-1-3-5-11-14-12(15-16-11)10-9-17-7-8-18-10/h10H,1-9,13H2
InChIKeyWWHSVXKEJOFVFR-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.65
Rot. Bonds7

About 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (PubChem CID 79973347) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
PubChem CID79973347
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(C2CSCCS2)no1
InChIInChI=1S/C12H21N3OS2/c13-6-4-2-1-3-5-11-14-12(15-16-11)10-9-17-7-8-18-10/h10H,1-9,13H2
InChIKeyWWHSVXKEJOFVFR-UHFFFAOYSA-N
XLogP2.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentan-1-amine
CID 79970758
4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
CID 80655978
3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80619997
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79965608
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79966384
2-[[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073059
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 79965613
5-(azetidin-3-ylmethyl)-3-(1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 79971460
5-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65422093
5-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 29032656
1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79966285
4-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 79966386

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The IUPAC name of 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (CID 79973347) is 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.
What is the SMILES notation for 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The canonical SMILES for 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is NCCCCCCc1nc(C2CSCCS2)no1.
What is the InChIKey of 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The InChIKey is WWHSVXKEJOFVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c13-6-4-2-1-3-5-11-14-12(15-16-11)10-9-17-7-8-18-10/h10H,1-9,13H2.
What are the key properties of 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is sourced from PubChem (CID 79973347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).