[4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium

C21H20FN4OS+ — CID 123979648

IUPAC[4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium
SMILESC=[O+]C1CCC(Nc2ccc3ncc(-c4cc5cc(F)ccc5s4)n3n2)CC1
InChIInChI=1S/C21H20FN4OS/c1-27-16-5-3-15(4-6-16)24-20-8-9-21-23-12-17(26(21)25-20)19-11-13-10-14(22)2-7-18(13)28-19/h2,7-12,15-16H,1,3-6H2,(H,24,25)/q+1
InChIKeyUETCVOSFQCQRPA-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.84
Rot. Bonds4

About [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium

[4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium (PubChem CID 123979648) has the molecular formula C21H20FN4OS+ and a molecular weight of 395.48 g/mol. Its IUPAC name is [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium.

Molecular Properties

Compound Name[4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium
PubChem CID123979648
Molecular FormulaC21H20FN4OS+
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name[4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium
SMILESC=[O+]C1CCC(Nc2ccc3ncc(-c4cc5cc(F)ccc5s4)n3n2)CC1
InChIInChI=1S/C21H20FN4OS/c1-27-16-5-3-15(4-6-16)24-20-8-9-21-23-12-17(26(21)25-20)19-11-13-10-14(22)2-7-18(13)28-19/h2,7-12,15-16H,1,3-6H2,(H,24,25)/q+1
InChIKeyUETCVOSFQCQRPA-UHFFFAOYSA-N
XLogP4.84
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 6419824
3-(1-benzothiophen-2-yl)-N-(2-pyridin-3-ylethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857883
3-(4-methylphenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 126475788
3-(4-fluoro-phenyl)-N-(2-thienylmethyl) imidazo[1,2-b]pyridazin-6-amine
CID 58857752
(2S)-2-[[2-(4-fluorophenyl)-8-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
CID 177658333
3-(2-fluorophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 126475827
N-[(4-fluorophenyl)methyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine
CID 16047860
4-[[3-[5-(Trefluoromethyl)-2-thienyl]imidazo[1,2-b] pyridazin-6-yl]amino]bicyclo [2.2.2] octan-1-ol
CID 163304056
3-(1-benzothiophen-2-yl)-N-(oxan-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 58857705
3-(4-aminophenyl)-N-(thiophen-2-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 66890564
3-(3-aminophenyl)-N-(2-thienyimethyl) imidazo[1,2-b]pyridazin-6-amine
CID 126471339
N-[(2,4-difluorophenyl)methyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine
CID 16047862

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium?
The IUPAC name of [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium (CID 123979648) is [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium.
What is the SMILES notation for [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium?
The canonical SMILES for [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium is C=[O+]C1CCC(Nc2ccc3ncc(-c4cc5cc(F)ccc5s4)n3n2)CC1.
What is the InChIKey of [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium?
The InChIKey is UETCVOSFQCQRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN4OS/c1-27-16-5-3-15(4-6-16)24-20-8-9-21-23-12-17(26(21)25-20)19-11-13-10-14(22)2-7-18(13)28-19/h2,7-12,15-16H,1,3-6H2,(H,24,25)/q+1.
What are the key properties of [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium?
[4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium has a molecular weight of 395.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(5-fluoro-1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]-methylideneoxidanium is sourced from PubChem (CID 123979648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).