1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea

C19H20N8O2S2 — CID 25182859

IUPAC1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4cccnn34)cc2s1
InChIInChI=1S/C19H20N8O2S2/c28-17(20-6-7-26-8-10-29-11-9-26)23-18-22-14-4-3-13(12-15(14)31-18)30-19-25-24-16-2-1-5-21-27(16)19/h1-5,12H,6-11H2,(H2,20,22,23,28)
InChIKeyNCUXYLOSWNSCIT-UHFFFAOYSA-N
MW456.56 g/mol
LogP2.34
Rot. Bonds6

About 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea

1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 25182859) has the molecular formula C19H20N8O2S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea
PubChem CID25182859
Molecular FormulaC19H20N8O2S2
Molecular Weight456.56 g/mol
Exact Mass456.12
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea
SMILESO=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4cccnn34)cc2s1
InChIInChI=1S/C19H20N8O2S2/c28-17(20-6-7-26-8-10-29-11-9-26)23-18-22-14-4-3-13(12-15(14)31-18)30-19-25-24-16-2-1-5-21-27(16)19/h1-5,12H,6-11H2,(H2,20,22,23,28)
InChIKeyNCUXYLOSWNSCIT-UHFFFAOYSA-N
XLogP2.34
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea (CID 25182859) is 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea is O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4cccnn34)cc2s1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is NCUXYLOSWNSCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2S2/c28-17(20-6-7-26-8-10-29-11-9-26)23-18-22-14-4-3-13(12-15(14)31-18)30-19-25-24-16-2-1-5-21-27(16)19/h1-5,12H,6-11H2,(H2,20,22,23,28).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea?
1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 456.56 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[6-([1,2,4]triazolo[4,3-b]pyridazin-3-ylsulfanyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 25182859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).