N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide

C24H20FN7O3S2 — CID 142710864

IUPACN-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1
InChIInChI=1S/C24H20FN7O3S2/c25-15-2-1-3-16(12-15)35-22-7-6-20-28-29-24(32(20)30-22)36-17-4-5-18-19(13-17)37-23(26-18)27-21(33)14-31-8-10-34-11-9-31/h1-7,12-13H,8-11,14H2,(H,26,27,33)
InChIKeyOIABPTVAJHLRSV-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.09
Rot. Bonds7

About N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide

N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 142710864) has the molecular formula C24H20FN7O3S2 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide
PubChem CID142710864
Molecular FormulaC24H20FN7O3S2
Molecular Weight537.60 g/mol
Exact Mass537.11
IUPAC NameN-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1
InChIInChI=1S/C24H20FN7O3S2/c25-15-2-1-3-16(12-15)35-22-7-6-20-28-29-24(32(20)30-22)36-17-4-5-18-19(13-17)37-23(26-18)27-21(33)14-31-8-10-34-11-9-31/h1-7,12-13H,8-11,14H2,(H,26,27,33)
InChIKeyOIABPTVAJHLRSV-UHFFFAOYSA-N
XLogP4.09
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

N-[6-[[6-(3,5-difluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 142710845
2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide
CID 91137597
1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
CID 87578776
N-[6-[[6-[3-(diethylaminomethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-methoxyacetamide
CID 142710832
N-[6-[(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide
CID 87432241
N-[6-[[6-(1H-indol-6-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710837
[6-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]carbamic acid
CID 87432124
N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710855
N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxyazetidin-1-yl)acetamide
CID 53472239
N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 53472441
N-[6-[(6-cyclopropyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-2-[3-(diethylamino)pyrrolidin-1-yl]acetamide
CID 53472442
N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 87564029

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide (CID 142710864) is N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1.
What is the InChIKey of N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is OIABPTVAJHLRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O3S2/c25-15-2-1-3-16(12-15)35-22-7-6-20-28-29-24(32(20)30-22)36-17-4-5-18-19(13-17)37-23(26-18)27-21(33)14-31-8-10-34-11-9-31/h1-7,12-13H,8-11,14H2,(H,26,27,33).
What are the key properties of N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide?
N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 537.60 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 142710864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).