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

C12H14N4OS2 — CID 115385116

IUPAC4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
SMILESCC1SCCSC1c1noc(-c2ccncc2N)n1
InChIInChI=1S/C12H14N4OS2/c1-7-10(19-5-4-18-7)11-15-12(17-16-11)8-2-3-14-6-9(8)13/h2-3,6-7,10H,4-5,13H2,1H3
InChIKeyCGJIRPVYRAIYGX-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.62
Rot. Bonds2

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

4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine (PubChem CID 115385116) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound Name4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
PubChem CID115385116
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC Name4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
SMILESCC1SCCSC1c1noc(-c2ccncc2N)n1
InChIInChI=1S/C12H14N4OS2/c1-7-10(19-5-4-18-7)11-15-12(17-16-11)8-2-3-14-6-9(8)13/h2-3,6-7,10H,4-5,13H2,1H3
InChIKeyCGJIRPVYRAIYGX-UHFFFAOYSA-N
XLogP2.62
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The IUPAC name of 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine (CID 115385116) is 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine.
What is the SMILES notation for 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The canonical SMILES for 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine is CC1SCCSC1c1noc(-c2ccncc2N)n1.
What is the InChIKey of 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
The InChIKey is CGJIRPVYRAIYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-7-10(19-5-4-18-7)11-15-12(17-16-11)8-2-3-14-6-9(8)13/h2-3,6-7,10H,4-5,13H2,1H3.
What are the key properties of 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine?
4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine has a molecular weight of 294.40 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 115385116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).