N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide

C20H13FN6OS2 — CID 87432100

IUPACN-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C20H13FN6OS2/c1-11(28)22-19-23-16-7-6-14(10-17(16)30-19)29-20-25-24-18-9-8-15(26-27(18)20)12-2-4-13(21)5-3-12/h2-10H,1H3,(H,22,23,28)
InChIKeyHICBPXUTWCFOKN-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.65
Rot. Bonds4

About N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87432100) has the molecular formula C20H13FN6OS2 and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID87432100
Molecular FormulaC20H13FN6OS2
Molecular Weight436.50 g/mol
Exact Mass436.06
IUPAC NameN-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIInChI=1S/C20H13FN6OS2/c1-11(28)22-19-23-16-7-6-14(10-17(16)30-19)29-20-25-24-18-9-8-15(26-27(18)20)12-2-4-13(21)5-3-12/h2-10H,1H3,(H,22,23,28)
InChIKeyHICBPXUTWCFOKN-UHFFFAOYSA-N
XLogP4.65
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sar-125844
CID 25182860
1-[2-(1-Ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 137348420
6-{[6-(4-Fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-1,3-benzothiazol-2-amine
CID 25182856
2-morpholin-4-ylethyl N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]carbamate
CID 25183021
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
CID 25183023
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
6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulphanyl}-N-[2-(morpholin-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 42598657
1-[6-[[6-(3-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 42599146
N-(6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 44225402
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87432117
N-Benzothiazol-2-yl-2-[1-(3-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1449797
N-Benzothiazol-2-yl-2-(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-ylsulfanyl)-acetamide
CID 3227435

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide (CID 87432100) is N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1.
What is the InChIKey of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is HICBPXUTWCFOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6OS2/c1-11(28)22-19-23-16-7-6-14(10-17(16)30-19)29-20-25-24-18-9-8-15(26-27(18)20)12-2-4-13(21)5-3-12/h2-10H,1H3,(H,22,23,28).
What are the key properties of N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 436.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87432100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).