cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

C20H20N4OS — CID 90387818

IUPACcis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C20H20N4OS/c25-15-6-3-5-14(11-15)22-19-8-9-20-21-12-16(24(20)23-19)18-10-13-4-1-2-7-17(13)26-18/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyHRQHLBKQDRMFFV-CABCVRRESA-N
MW364.47 g/mol
LogP4.33
Rot. Bonds3

About cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (PubChem CID 90387818) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
PubChem CID90387818
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Namecis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESO[C@H]1CCC[C@@H](Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C20H20N4OS/c25-15-6-3-5-14(11-15)22-19-8-9-20-21-12-16(24(20)23-19)18-10-13-4-1-2-7-17(13)26-18/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23)/t14-,15+/m1/s1
InChIKeyHRQHLBKQDRMFFV-CABCVRRESA-N
XLogP4.33
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (CID 90387818) is cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is O[C@H]1CCC[C@@H](Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is HRQHLBKQDRMFFV-CABCVRRESA-N. The full InChI is InChI=1S/C20H20N4OS/c25-15-6-3-5-14(11-15)22-19-8-9-20-21-12-16(24(20)23-19)18-10-13-4-1-2-7-17(13)26-18/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 364.47 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 90387818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).