2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C21H21N7OS — CID 150654007

IUPAC2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CC4(CCCNC4)C3)nc2nn1
InChIInChI=1S/C21H21N7OS/c29-17-6-13(14-8-23-24-9-14)2-3-15(17)16-7-18-19(27-26-16)25-20(30-18)28-11-21(12-28)4-1-5-22-10-21/h2-3,6-9,22,29H,1,4-5,10-12H2,(H,23,24)
InChIKeyJCMASENRMQZMPU-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.04
Rot. Bonds3

About 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 150654007) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID150654007
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CC4(CCCNC4)C3)nc2nn1
InChIInChI=1S/C21H21N7OS/c29-17-6-13(14-8-23-24-9-14)2-3-15(17)16-7-18-19(27-26-16)25-20(30-18)28-11-21(12-28)4-1-5-22-10-21/h2-3,6-9,22,29H,1,4-5,10-12H2,(H,23,24)
InChIKeyJCMASENRMQZMPU-UHFFFAOYSA-N
XLogP3.04
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 150654007) is 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1cc2sc(N3CC4(CCCNC4)C3)nc2nn1.
What is the InChIKey of 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is JCMASENRMQZMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c29-17-6-13(14-8-23-24-9-14)2-3-15(17)16-7-18-19(27-26-16)25-20(30-18)28-11-21(12-28)4-1-5-22-10-21/h2-3,6-9,22,29H,1,4-5,10-12H2,(H,23,24).
What are the key properties of 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 419.51 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,8-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 150654007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).