[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone

C20H20N6O2S — CID 137029379

IUPAC[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2C(=O)c1cncs1
InChIInChI=1S/C20H20N6O2S/c21-19-16(7-15(23-24-19)14-3-1-2-4-17(14)27)25-9-12-5-6-13(10-25)26(12)20(28)18-8-22-11-29-18/h1-4,7-8,11-13,27H,5-6,9-10H2,(H2,21,24)
InChIKeyNTWYBAVHVOGHBD-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.38
Rot. Bonds3

About [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone

[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 137029379) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID137029379
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2C(=O)c1cncs1
InChIInChI=1S/C20H20N6O2S/c21-19-16(7-15(23-24-19)14-3-1-2-4-17(14)27)25-9-12-5-6-13(10-25)26(12)20(28)18-8-22-11-29-18/h1-4,7-8,11-13,27H,5-6,9-10H2,(H2,21,24)
InChIKeyNTWYBAVHVOGHBD-UHFFFAOYSA-N
XLogP2.38
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone (CID 137029379) is [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2C(=O)c1cncs1.
What is the InChIKey of [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is NTWYBAVHVOGHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c21-19-16(7-15(23-24-19)14-3-1-2-4-17(14)27)25-9-12-5-6-13(10-25)26(12)20(28)18-8-22-11-29-18/h1-4,7-8,11-13,27H,5-6,9-10H2,(H2,21,24).
What are the key properties of [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone?
[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 408.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 137029379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).