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

C12H16N4OS3 — CID 103344291

IUPAC4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
SMILESCC1SCC(c2noc(Cc3csc(N)n3)n2)SC1C
InChIInChI=1S/C12H16N4OS3/c1-6-7(2)20-9(5-18-6)11-15-10(17-16-11)3-8-4-19-12(13)14-8/h4,6-7,9H,3,5H2,1-2H3,(H2,13,14)
InChIKeyNBRSIWCTOQUXNI-UHFFFAOYSA-N
MW328.49 g/mol
LogP3.00
Rot. Bonds3

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

4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 103344291) has the molecular formula C12H16N4OS3 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
PubChem CID103344291
Molecular FormulaC12H16N4OS3
Molecular Weight328.49 g/mol
Exact Mass328.05
IUPAC Name4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
SMILESCC1SCC(c2noc(Cc3csc(N)n3)n2)SC1C
InChIInChI=1S/C12H16N4OS3/c1-6-7(2)20-9(5-18-6)11-15-10(17-16-11)3-8-4-19-12(13)14-8/h4,6-7,9H,3,5H2,1-2H3,(H2,13,14)
InChIKeyNBRSIWCTOQUXNI-UHFFFAOYSA-N
XLogP3.00
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine (CID 103344291) is 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine is CC1SCC(c2noc(Cc3csc(N)n3)n2)SC1C.
What is the InChIKey of 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is NBRSIWCTOQUXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS3/c1-6-7(2)20-9(5-18-6)11-15-10(17-16-11)3-8-4-19-12(13)14-8/h4,6-7,9H,3,5H2,1-2H3,(H2,13,14).
What are the key properties of 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine?
4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 328.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 103344291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).