1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea

C25H25FN8OS2 — CID 42598432

IUPAC1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C25H25FN8OS2/c1-3-33(4-2)14-13-27-23(35)29-24-28-20-10-9-18(15-21(20)37-24)36-25-31-30-22-12-11-19(32-34(22)25)16-5-7-17(26)8-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H2,27,28,29,35)
InChIKeyKWWVEGSNWIJWMP-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.15
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea

1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 42598432) has the molecular formula C25H25FN8OS2 and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
PubChem CID42598432
Molecular FormulaC25H25FN8OS2
Molecular Weight536.66 g/mol
Exact Mass536.16
IUPAC Name1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C25H25FN8OS2/c1-3-33(4-2)14-13-27-23(35)29-24-28-20-10-9-18(15-21(20)37-24)36-25-31-30-22-12-11-19(32-34(22)25)16-5-7-17(26)8-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H2,27,28,29,35)
InChIKeyKWWVEGSNWIJWMP-UHFFFAOYSA-N
XLogP5.15
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea (CID 42598432) is 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea is CCN(CC)CCNC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is KWWVEGSNWIJWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8OS2/c1-3-33(4-2)14-13-27-23(35)29-24-28-20-10-9-18(15-21(20)37-24)36-25-31-30-22-12-11-19(32-34(22)25)16-5-7-17(26)8-6-16/h5-12,15H,3-4,13-14H2,1-2H3,(H2,27,28,29,35).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?
1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 536.66 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 42598432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).