5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride

C22H23ClN6OS2 — CID 162492671

IUPAC5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride
SMILESCl.Oc1cc(-c2cn[nH]c2)ccc1-c1nc2sc(N3CC4(CC5CCC(C4)N5)C3)nc2s1
InChIInChI=1S/C22H22N6OS2.ClH/c29-17-5-12(13-8-23-24-9-13)1-4-16(17)18-26-19-20(30-18)27-21(31-19)28-10-22(11-28)6-14-2-3-15(7-22)25-14;/h1,4-5,8-9,14-15,25,29H,2-3,6-7,10-11H2,(H,23,24);1H
InChIKeyRLFSTQCPMQQTQP-UHFFFAOYSA-N
MW487.05 g/mol
LogP4.66
Rot. Bonds3

About 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride

5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride (PubChem CID 162492671) has the molecular formula C22H23ClN6OS2 and a molecular weight of 487.05 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride
PubChem CID162492671
Molecular FormulaC22H23ClN6OS2
Molecular Weight487.05 g/mol
Exact Mass486.11
IUPAC Name5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride
SMILESCl.Oc1cc(-c2cn[nH]c2)ccc1-c1nc2sc(N3CC4(CC5CCC(C4)N5)C3)nc2s1
InChIInChI=1S/C22H22N6OS2.ClH/c29-17-5-12(13-8-23-24-9-13)1-4-16(17)18-26-19-20(30-18)27-21(31-19)28-10-22(11-28)6-14-2-3-15(7-22)25-14;/h1,4-5,8-9,14-15,25,29H,2-3,6-7,10-11H2,(H,23,24);1H
InChIKeyRLFSTQCPMQQTQP-UHFFFAOYSA-N
XLogP4.66
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;hydrochloride
CID 162492668
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
2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536597
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]methanone
CID 154598931
2-[6-[2-azaspiro[3.3]heptan-6-yl(methyl)amino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 153383284
2-[6-(2,7-diazaspiro[3.5]nonan-2-yl)pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
CID 168830199
5-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-[4-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 162492840
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
2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 159351483
2-[6-[[(1R,2S)-2-fluorocyclopentyl]-methylamino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 161096427
2-[6-[[(1S,2S)-2-fluorocyclopentyl]-methylamino]-[1,3]thiazolo[4,5-c]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 158476257
2-[3-(2,2-dimethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
CID 156699225

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride?
The IUPAC name of 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride (CID 162492671) is 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride?
The canonical SMILES for 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride is Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1nc2sc(N3CC4(CC5CCC(C4)N5)C3)nc2s1.
What is the InChIKey of 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride?
The InChIKey is RLFSTQCPMQQTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2.ClH/c29-17-5-12(13-8-23-24-9-13)1-4-16(17)18-26-19-20(30-18)27-21(31-19)28-10-22(11-28)6-14-2-3-15(7-22)25-14;/h1,4-5,8-9,14-15,25,29H,2-3,6-7,10-11H2,(H,23,24);1H.
What are the key properties of 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride?
5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride has a molecular weight of 487.05 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)-2-(5-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-1'-yl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)phenol;hydrochloride is sourced from PubChem (CID 162492671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).