tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H28N6O3S — CID 175871534

IUPACtert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc(-c3ccc(-n4cccn4)c4ncsc34)nn1)C2
InChIInChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)32-16-5-6-17(32)14-18(13-16)34-22-10-8-20(29-30-22)19-7-9-21(31-12-4-11-28-31)23-24(19)36-15-27-23/h4,7-12,15-18H,5-6,13-14H2,1-3H3
InChIKeyZSZHWKXFIYGIPT-UHFFFAOYSA-N
MW504.62 g/mol
LogP5.25
Rot. Bonds4

About tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175871534) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175871534
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Nametert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc(-c3ccc(-n4cccn4)c4ncsc34)nn1)C2
InChIInChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)32-16-5-6-17(32)14-18(13-16)34-22-10-8-20(29-30-22)19-7-9-21(31-12-4-11-28-31)23-24(19)36-15-27-23/h4,7-12,15-18H,5-6,13-14H2,1-3H3
InChIKeyZSZHWKXFIYGIPT-UHFFFAOYSA-N
XLogP5.25
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793111
tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175871510
tert-butyl 3-[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047694
tert-butyl 3-(6-chloropyridazin-3-yl)oxy-7-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162372725
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67424518
tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175871535
tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175780614
tert-butyl 3-[(8-bromo-6H-isochromeno[3,4-b]pyridin-3-yl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 172537094
tert-butyl 3-(4-hydroxy-7-pyrazol-1-yl-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396082
tert-butyl (1S,5R)-3-[(4-cyano-6-phenyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66882245
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175871534) is tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Oc1ccc(-c3ccc(-n4cccn4)c4ncsc34)nn1)C2.
What is the InChIKey of tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZSZHWKXFIYGIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)32-16-5-6-17(32)14-18(13-16)34-22-10-8-20(29-30-22)19-7-9-21(31-12-4-11-28-31)23-24(19)36-15-27-23/h4,7-12,15-18H,5-6,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(4-pyrazol-1-yl-1,3-benzothiazol-7-yl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175871534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).