1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one

C27H32N6OS — CID 156845398

IUPAC1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccc(=O)n(C)c3)c3scnc23)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C27H32N6OS/c1-26(2)13-18(14-27(3,4)31-26)33(6)22-11-10-21(29-30-22)20-9-8-19(25-24(20)28-16-35-25)17-7-12-23(34)32(5)15-17/h7-12,15-16,18,31H,13-14H2,1-6H3
InChIKeyHOYXLIQTGAIYSN-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.86
Rot. Bonds4

About 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one

1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one (PubChem CID 156845398) has the molecular formula C27H32N6OS and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one
PubChem CID156845398
Molecular FormulaC27H32N6OS
Molecular Weight488.66 g/mol
Exact Mass488.24
IUPAC Name1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one
SMILESCN(c1ccc(-c2ccc(-c3ccc(=O)n(C)c3)c3scnc23)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C27H32N6OS/c1-26(2)13-18(14-27(3,4)31-26)33(6)22-11-10-21(29-30-22)20-9-8-19(25-24(20)28-16-35-25)17-7-12-23(34)32(5)15-17/h7-12,15-16,18,31H,13-14H2,1-6H3
InChIKeyHOYXLIQTGAIYSN-UHFFFAOYSA-N
XLogP4.86
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one?
The IUPAC name of 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one (CID 156845398) is 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one is CN(c1ccc(-c2ccc(-c3ccc(=O)n(C)c3)c3scnc23)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one?
The InChIKey is HOYXLIQTGAIYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS/c1-26(2)13-18(14-27(3,4)31-26)33(6)22-11-10-21(29-30-22)20-9-8-19(25-24(20)28-16-35-25)17-7-12-23(34)32(5)15-17/h7-12,15-16,18,31H,13-14H2,1-6H3.
What are the key properties of 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one?
1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one has a molecular weight of 488.66 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-1,3-benzothiazol-7-yl]pyridin-2-one is sourced from PubChem (CID 156845398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).