2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

C21H23Cl2N7OS — CID 153383348

IUPAC2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CCC34CCNCC4)nc2nn1
InChIInChI=1S/C21H21N7OS.2ClH/c29-17-9-13(14-11-23-24-12-14)1-2-15(17)16-10-18-19(27-26-16)25-20(30-18)28-8-5-21(28)3-6-22-7-4-21;;/h1-2,9-12,22,29H,3-8H2,(H,23,24);2*1H
InChIKeyVLRRSHXYFFZJKT-UHFFFAOYSA-N
MW492.44 g/mol
LogP4.02
Rot. Bonds3

About 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 153383348) has the molecular formula C21H23Cl2N7OS and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
PubChem CID153383348
Molecular FormulaC21H23Cl2N7OS
Molecular Weight492.44 g/mol
Exact Mass491.11
IUPAC Name2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CCC34CCNCC4)nc2nn1
InChIInChI=1S/C21H21N7OS.2ClH/c29-17-9-13(14-11-23-24-12-14)1-2-15(17)16-10-18-19(27-26-16)25-20(30-18)28-8-5-21(28)3-6-22-7-4-21;;/h1-2,9-12,22,29H,3-8H2,(H,23,24);2*1H
InChIKeyVLRRSHXYFFZJKT-UHFFFAOYSA-N
XLogP4.02
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The IUPAC name of 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (CID 153383348) is 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is Cl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CCC34CCNCC4)nc2nn1.
What is the InChIKey of 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The InChIKey is VLRRSHXYFFZJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS.2ClH/c29-17-9-13(14-11-23-24-12-14)1-2-15(17)16-10-18-19(27-26-16)25-20(30-18)28-8-5-21(28)3-6-22-7-4-21;;/h1-2,9-12,22,29H,3-8H2,(H,23,24);2*1H.
What are the key properties of 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 492.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,7-diazaspiro[3.5]nonan-1-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 153383348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).