[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine

C13H17N3O2S2 — CID 103344546

IUPAC[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
SMILESCC1SCC(c2noc(-c3ccc(CN)o3)n2)SC1C
InChIInChI=1S/C13H17N3O2S2/c1-7-8(2)20-11(6-19-7)12-15-13(18-16-12)10-4-3-9(5-14)17-10/h3-4,7-8,11H,5-6,14H2,1-2H3
InChIKeyCWCCKFNTBXEYTD-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.09
Rot. Bonds3

About [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine

[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine (PubChem CID 103344546) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
PubChem CID103344546
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine
SMILESCC1SCC(c2noc(-c3ccc(CN)o3)n2)SC1C
InChIInChI=1S/C13H17N3O2S2/c1-7-8(2)20-11(6-19-7)12-15-13(18-16-12)10-4-3-9(5-14)17-10/h3-4,7-8,11H,5-6,14H2,1-2H3
InChIKeyCWCCKFNTBXEYTD-UHFFFAOYSA-N
XLogP3.09
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344481
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103344373
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 103344502
2-amino-6-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136831419
5-bromo-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103344433
2-[4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 103344350
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904556
5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 103344457
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
5-[5-(aminomethyl)furan-2-yl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 115747822
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474

Frequently Asked Questions

What is the IUPAC name of [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
The IUPAC name of [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine (CID 103344546) is [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine.
What is the SMILES notation for [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
The canonical SMILES for [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine is CC1SCC(c2noc(-c3ccc(CN)o3)n2)SC1C.
What is the InChIKey of [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
The InChIKey is CWCCKFNTBXEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-7-8(2)20-11(6-19-7)12-15-13(18-16-12)10-4-3-9(5-14)17-10/h3-4,7-8,11H,5-6,14H2,1-2H3.
What are the key properties of [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine?
[5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine has a molecular weight of 311.43 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methanamine is sourced from PubChem (CID 103344546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).