6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine

C17H17N7OS2 — CID 46864492

IUPAC6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Sc3nnc4ccc(NC5CCOCC5)nn34)cc2s1
InChIInChI=1S/C17H17N7OS2/c18-16-20-12-2-1-11(9-13(12)27-16)26-17-22-21-15-4-3-14(23-24(15)17)19-10-5-7-25-8-6-10/h1-4,9-10H,5-8H2,(H2,18,20)(H,19,23)
InChIKeyRJRYTWHXPXHJFJ-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.06
Rot. Bonds4

About 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine

6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (PubChem CID 46864492) has the molecular formula C17H17N7OS2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
PubChem CID46864492
Molecular FormulaC17H17N7OS2
Molecular Weight399.51 g/mol
Exact Mass399.09
IUPAC Name6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Sc3nnc4ccc(NC5CCOCC5)nn34)cc2s1
InChIInChI=1S/C17H17N7OS2/c18-16-20-12-2-1-11(9-13(12)27-16)26-17-22-21-15-4-3-14(23-24(15)17)19-10-5-7-25-8-6-10/h1-4,9-10H,5-8H2,(H2,18,20)(H,19,23)
InChIKeyRJRYTWHXPXHJFJ-UHFFFAOYSA-N
XLogP3.06
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine (CID 46864492) is 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(Sc3nnc4ccc(NC5CCOCC5)nn34)cc2s1.
What is the InChIKey of 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
The InChIKey is RJRYTWHXPXHJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS2/c18-16-20-12-2-1-11(9-13(12)27-16)26-17-22-21-15-4-3-14(23-24(15)17)19-10-5-7-25-8-6-10/h1-4,9-10H,5-8H2,(H2,18,20)(H,19,23).
What are the key properties of 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine?
6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine has a molecular weight of 399.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(oxan-4-ylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46864492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).