2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane

C23H33N5OS — CID 155662109

IUPAC2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane
SMILESCc1cnn(C)c1-c1ccc(OC2CC3(CCN(CC4CCSCC4)CC3)C2)nn1
InChIInChI=1S/C23H33N5OS/c1-17-15-24-27(2)22(17)20-3-4-21(26-25-20)29-19-13-23(14-19)7-9-28(10-8-23)16-18-5-11-30-12-6-18/h3-4,15,18-19H,5-14,16H2,1-2H3
InChIKeyMINSIMNPVPNEKL-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.95
Rot. Bonds5

About 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane

2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane (PubChem CID 155662109) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane
PubChem CID155662109
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane
SMILESCc1cnn(C)c1-c1ccc(OC2CC3(CCN(CC4CCSCC4)CC3)C2)nn1
InChIInChI=1S/C23H33N5OS/c1-17-15-24-27(2)22(17)20-3-4-21(26-25-20)29-19-13-23(14-19)7-9-28(10-8-23)16-18-5-11-30-12-6-18/h3-4,15,18-19H,5-14,16H2,1-2H3
InChIKeyMINSIMNPVPNEKL-UHFFFAOYSA-N
XLogP3.95
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane?
The IUPAC name of 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane (CID 155662109) is 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane?
The canonical SMILES for 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane is Cc1cnn(C)c1-c1ccc(OC2CC3(CCN(CC4CCSCC4)CC3)C2)nn1.
What is the InChIKey of 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane?
The InChIKey is MINSIMNPVPNEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-17-15-24-27(2)22(17)20-3-4-21(26-25-20)29-19-13-23(14-19)7-9-28(10-8-23)16-18-5-11-30-12-6-18/h3-4,15,18-19H,5-14,16H2,1-2H3.
What are the key properties of 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane?
2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane has a molecular weight of 427.62 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dimethylpyrazol-5-yl)pyridazin-3-yl]oxy-7-(thian-4-ylmethyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 155662109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).