N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C22H17FN6OS2 — CID 42599145

IUPACN-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(Sc3nnc4n3N=C(c3ccc(F)cc3)CC4)cc2s1)C1CC1
InChIInChI=1S/C22H17FN6OS2/c23-14-5-3-12(4-6-14)16-9-10-19-26-27-22(29(19)28-16)31-15-7-8-17-18(11-15)32-21(24-17)25-20(30)13-1-2-13/h3-8,11,13H,1-2,9-10H2,(H,24,25,30)
InChIKeyYBKJIXLHEWSYBR-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.73
Rot. Bonds5

About N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 42599145) has the molecular formula C22H17FN6OS2 and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID42599145
Molecular FormulaC22H17FN6OS2
Molecular Weight464.55 g/mol
Exact Mass464.09
IUPAC NameN-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(Sc3nnc4n3N=C(c3ccc(F)cc3)CC4)cc2s1)C1CC1
InChIInChI=1S/C22H17FN6OS2/c23-14-5-3-12(4-6-14)16-9-10-19-26-27-22(29(19)28-16)31-15-7-8-17-18(11-15)32-21(24-17)25-20(30)13-1-2-13/h3-8,11,13H,1-2,9-10H2,(H,24,25,30)
InChIKeyYBKJIXLHEWSYBR-UHFFFAOYSA-N
XLogP4.73
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

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-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-[6-[[6-(cyclohexylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 46862131
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-(1H-indol-6-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 142710837
N-(6-bromo-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 16831566
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705
1-(1,3-benzoxazol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16592732
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-[6-[6-(benzylamino)imidazo[1,2-a]pyrimidin-3-yl]sulfanyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 87403174
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
1-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310627

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 42599145) is N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(Sc3nnc4n3N=C(c3ccc(F)cc3)CC4)cc2s1)C1CC1.
What is the InChIKey of N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is YBKJIXLHEWSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6OS2/c23-14-5-3-12(4-6-14)16-9-10-19-26-27-22(29(19)28-16)31-15-7-8-17-18(11-15)32-21(24-17)25-20(30)13-1-2-13/h3-8,11,13H,1-2,9-10H2,(H,24,25,30).
What are the key properties of N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[[6-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 464.55 g/mol, XLogP of 4.73, 5 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)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 42599145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).