trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol

C26H33N5O2S — CID 90388506

IUPACtrans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESN[C@H]1CCC[C@H](O)C1.O[C@H]1CCC[C@H](Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C20H20N4OS.C6H13NO/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;7-5-2-1-3-6(8)4-5/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);5-6,8H,1-4,7H2/t14-,15-;5-,6-/m00/s1
InChIKeyGKINSKHLJCIMSI-PYSNTELJSA-N
MW479.65 g/mol
LogP4.57
Rot. Bonds3

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

trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (PubChem CID 90388506) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
PubChem CID90388506
Molecular FormulaC26H33N5O2S
Molecular Weight479.65 g/mol
Exact Mass479.24
IUPAC Nametrans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
SMILESN[C@H]1CCC[C@H](O)C1.O[C@H]1CCC[C@H](Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1
InChIInChI=1S/C20H20N4OS.C6H13NO/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;7-5-2-1-3-6(8)4-5/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);5-6,8H,1-4,7H2/t14-,15-;5-,6-/m00/s1
InChIKeyGKINSKHLJCIMSI-PYSNTELJSA-N
XLogP4.57
TPSA108.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol (CID 90388506) is trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is N[C@H]1CCC[C@H](O)C1.O[C@H]1CCC[C@H](Nc2ccc3ncc(-c4cc5ccccc5s4)n3n2)C1.
What is the InChIKey of trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is GKINSKHLJCIMSI-PYSNTELJSA-N. The full InChI is InChI=1S/C20H20N4OS.C6H13NO/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;7-5-2-1-3-6(8)4-5/h1-2,4,7-10,12,14-15,25H,3,5-6,11H2,(H,22,23);5-6,8H,1-4,7H2/t14-,15-;5-,6-/m00/s1.
What are the key properties of trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol?
trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 479.65 g/mol, XLogP of 4.57, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-aminocyclohexan-1-ol;trans-(1S,3S)-3-[[3-(1-benzothiophen-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 90388506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).