3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one

C38H32N8O4S2 — CID 161030718

IUPAC3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one
SMILESCc1cc(Oc2nccc3ncsc23)ccc1-c1c(C)n[nH]c(=O)c1C.Cc1cc(Oc2nccc3ncsc23)ccc1-c1c(C)n[nH]c(=O)c1C
InChIInChI=1S/2C19H16N4O2S/c2*1-10-8-13(25-19-17-15(6-7-20-19)21-9-26-17)4-5-14(10)16-11(2)18(24)23-22-12(16)3/h2*4-9H,1-3H3,(H,23,24)
InChIKeyTZOSSNLJLKRFSJ-UHFFFAOYSA-N
MW728.86 g/mol
LogP8.32
Rot. Bonds6

About 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one

3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one (PubChem CID 161030718) has the molecular formula C38H32N8O4S2 and a molecular weight of 728.86 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one
PubChem CID161030718
Molecular FormulaC38H32N8O4S2
Molecular Weight728.86 g/mol
Exact Mass728.20
IUPAC Name3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one
SMILESCc1cc(Oc2nccc3ncsc23)ccc1-c1c(C)n[nH]c(=O)c1C.Cc1cc(Oc2nccc3ncsc23)ccc1-c1c(C)n[nH]c(=O)c1C
InChIInChI=1S/2C19H16N4O2S/c2*1-10-8-13(25-19-17-15(6-7-20-19)21-9-26-17)4-5-14(10)16-11(2)18(24)23-22-12(16)3/h2*4-9H,1-3H3,(H,23,24)
InChIKeyTZOSSNLJLKRFSJ-UHFFFAOYSA-N
XLogP8.32
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one?
The IUPAC name of 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one (CID 161030718) is 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one is Cc1cc(Oc2nccc3ncsc23)ccc1-c1c(C)n[nH]c(=O)c1C.Cc1cc(Oc2nccc3ncsc23)ccc1-c1c(C)n[nH]c(=O)c1C.
What is the InChIKey of 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one?
The InChIKey is TZOSSNLJLKRFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16N4O2S/c2*1-10-8-13(25-19-17-15(6-7-20-19)21-9-26-17)4-5-14(10)16-11(2)18(24)23-22-12(16)3/h2*4-9H,1-3H3,(H,23,24).
What are the key properties of 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one?
3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one has a molecular weight of 728.86 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-methyl-4-([1,3]thiazolo[5,4-c]pyridin-4-yloxy)phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 161030718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).