2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C19H20N6OS — CID 137029461

IUPAC2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1nccs1
InChIInChI=1S/C19H20N6OS/c20-18-16(9-15(22-23-18)14-3-1-2-4-17(14)26)24-10-12-5-6-13(11-24)25(12)19-21-7-8-27-19/h1-4,7-9,12-13,26H,5-6,10-11H2,(H2,20,23)
InChIKeyZXXJJIYMURZBRZ-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.75
Rot. Bonds3

About 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 137029461) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
PubChem CID137029461
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1nccs1
InChIInChI=1S/C19H20N6OS/c20-18-16(9-15(22-23-18)14-3-1-2-4-17(14)26)24-10-12-5-6-13(11-24)25(12)19-21-7-8-27-19/h1-4,7-9,12-13,26H,5-6,10-11H2,(H2,20,23)
InChIKeyZXXJJIYMURZBRZ-UHFFFAOYSA-N
XLogP2.75
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2,2,6,6-Tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(1,3-thiazol-2-yl)phenol
CID 156699201
US10308614, Example 75
CID 137029374
US10308614, Example 118
CID 137029369
US10308614, Example 74
CID 137029377
US10308614, Example 126
CID 137029379
US10308614, Example 43
CID 137029407
US10308614, Example 93
CID 137029458
US10308614, Example 143
CID 137029462
2-(6-Amino-5-(5-(pyridin-
CID 137029472
US10308614, Example 138
CID 137029488
US10308614, Example 71
CID 137029531
US10308614, Example 69
CID 137029534

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 137029461) is 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1nccs1.
What is the InChIKey of 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
The InChIKey is ZXXJJIYMURZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c20-18-16(9-15(22-23-18)14-3-1-2-4-17(14)26)24-10-12-5-6-13(11-24)25(12)19-21-7-8-27-19/h1-4,7-9,12-13,26H,5-6,10-11H2,(H2,20,23).
What are the key properties of 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 380.48 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[8-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).