5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine

C18H14N4O3S2 — CID 43969125

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCSc1cccc2sc(Nc3nnc(C4COc5ccccc5O4)o3)nc12
InChIInChI=1S/C18H14N4O3S2/c1-26-13-7-4-8-14-15(13)19-18(27-14)20-17-22-21-16(25-17)12-9-23-10-5-2-3-6-11(10)24-12/h2-8,12H,9H2,1H3,(H,19,20,22)
InChIKeyQQZIHSVJQDHXHW-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.66
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine

5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 43969125) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
PubChem CID43969125
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCSc1cccc2sc(Nc3nnc(C4COc5ccccc5O4)o3)nc12
InChIInChI=1S/C18H14N4O3S2/c1-26-13-7-4-8-14-15(13)19-18(27-14)20-17-22-21-16(25-17)12-9-23-10-5-2-3-6-11(10)24-12/h2-8,12H,9H2,1H3,(H,19,20,22)
InChIKeyQQZIHSVJQDHXHW-UHFFFAOYSA-N
XLogP4.66
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine (CID 43969125) is 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine is CSc1cccc2sc(Nc3nnc(C4COc5ccccc5O4)o3)nc12.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is QQZIHSVJQDHXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-26-13-7-4-8-14-15(13)19-18(27-14)20-17-22-21-16(25-17)12-9-23-10-5-2-3-6-11(10)24-12/h2-8,12H,9H2,1H3,(H,19,20,22).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine?
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 398.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 43969125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).