5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C17H24N4O2S — CID 71840070

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(CC(=O)N2CCCCCC2)c(=O)c2nc(C(C)C)sc12
InChIInChI=1S/C17H24N4O2S/c1-11(2)16-18-14-15(24-16)12(3)19-21(17(14)23)10-13(22)20-8-6-4-5-7-9-20/h11H,4-10H2,1-3H3
InChIKeyPAWPTAKZBWMXND-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.69
Rot. Bonds3

About 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 71840070) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID71840070
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCc1nn(CC(=O)N2CCCCCC2)c(=O)c2nc(C(C)C)sc12
InChIInChI=1S/C17H24N4O2S/c1-11(2)16-18-14-15(24-16)12(3)19-21(17(14)23)10-13(22)20-8-6-4-5-7-9-20/h11H,4-10H2,1-3H3
InChIKeyPAWPTAKZBWMXND-UHFFFAOYSA-N
XLogP2.69
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 71840070) is 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is Cc1nn(CC(=O)N2CCCCCC2)c(=O)c2nc(C(C)C)sc12.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is PAWPTAKZBWMXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-11(2)16-18-14-15(24-16)12(3)19-21(17(14)23)10-13(22)20-8-6-4-5-7-9-20/h11H,4-10H2,1-3H3.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 348.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 71840070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).