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

C12H16N4OS3 — CID 80655978

IUPAC4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCc2nc(C3CSCCS3)no2)cs1
InChIInChI=1S/C12H16N4OS3/c13-12-14-8(6-20-12)2-1-3-10-15-11(16-17-10)9-7-18-4-5-19-9/h6,9H,1-5,7H2,(H2,13,14)
InChIKeyWPFSFGIVVHUPIW-UHFFFAOYSA-N
MW328.49 g/mol
LogP2.80
Rot. Bonds5

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

4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine (PubChem CID 80655978) has the molecular formula C12H16N4OS3 and a molecular weight of 328.49 g/mol. Its IUPAC name is 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
PubChem CID80655978
Molecular FormulaC12H16N4OS3
Molecular Weight328.49 g/mol
Exact Mass328.05
IUPAC Name4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCc2nc(C3CSCCS3)no2)cs1
InChIInChI=1S/C12H16N4OS3/c13-12-14-8(6-20-12)2-1-3-10-15-11(16-17-10)9-7-18-4-5-19-9/h6,9H,1-5,7H2,(H2,13,14)
InChIKeyWPFSFGIVVHUPIW-UHFFFAOYSA-N
XLogP2.80
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine (CID 80655978) is 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine is Nc1nc(CCCc2nc(C3CSCCS3)no2)cs1.
What is the InChIKey of 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine?
The InChIKey is WPFSFGIVVHUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS3/c13-12-14-8(6-20-12)2-1-3-10-15-11(16-17-10)9-7-18-4-5-19-9/h6,9H,1-5,7H2,(H2,13,14).
What are the key properties of 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine?
4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine has a molecular weight of 328.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 80655978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).