N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide

C22H16FN7OS — CID 108772640

IUPACN-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2csc3nc(Nc4ccc(-c5ccc(F)cc5)nn4)nn23)cc1
InChIInChI=1S/C22H16FN7OS/c1-13(31)24-17-8-4-15(5-9-17)19-12-32-22-26-21(29-30(19)22)25-20-11-10-18(27-28-20)14-2-6-16(23)7-3-14/h2-12H,1H3,(H,24,31)(H,25,28,29)
InChIKeyQEAUGNLGPHRKQC-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.76
Rot. Bonds5

About N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide

N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide (PubChem CID 108772640) has the molecular formula C22H16FN7OS and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
PubChem CID108772640
Molecular FormulaC22H16FN7OS
Molecular Weight445.48 g/mol
Exact Mass445.11
IUPAC NameN-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2csc3nc(Nc4ccc(-c5ccc(F)cc5)nn4)nn23)cc1
InChIInChI=1S/C22H16FN7OS/c1-13(31)24-17-8-4-15(5-9-17)19-12-32-22-26-21(29-30(19)22)25-20-11-10-18(27-28-20)14-2-6-16(23)7-3-14/h2-12H,1H3,(H,24,31)(H,25,28,29)
InChIKeyQEAUGNLGPHRKQC-UHFFFAOYSA-N
XLogP4.76
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-fluorophenyl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772361
N'-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-N-(4-fluorophenyl)butanediamide
CID 108752985
6-(4-chlorophenyl)-N-[6-(4-methoxyphenyl)pyridazin-3-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772445
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxyacetamide
CID 108729264
N-[6-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]propanamide
CID 108728321
methyl 6-[[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]pyridazine-3-carboxylate
CID 108772596
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-chlorobenzamide
CID 108752967
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752948
6-(4-fluorophenyl)-N-(6-methylpyrimidin-4-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108772366
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-propan-2-ylbenzamide
CID 108729205
N-[6-(4-methoxyphenyl)pyridazin-3-yl]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108776575
(2E,4E)-N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]hexa-2,4-dienamide
CID 108729170

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide (CID 108772640) is N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2csc3nc(Nc4ccc(-c5ccc(F)cc5)nn4)nn23)cc1.
What is the InChIKey of N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
The InChIKey is QEAUGNLGPHRKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7OS/c1-13(31)24-17-8-4-15(5-9-17)19-12-32-22-26-21(29-30(19)22)25-20-11-10-18(27-28-20)14-2-6-16(23)7-3-14/h2-12H,1H3,(H,24,31)(H,25,28,29).
What are the key properties of N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide?
N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide has a molecular weight of 445.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]phenyl]acetamide is sourced from PubChem (CID 108772640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).