3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate

C21H24N4O3S — CID 159652887

IUPAC3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate
SMILESCN(C)CCCOC(=O)Cc1cccc(Cn2nc(-c3nccs3)ccc2=O)c1
InChIInChI=1S/C21H24N4O3S/c1-24(2)10-4-11-28-20(27)14-16-5-3-6-17(13-16)15-25-19(26)8-7-18(23-25)21-22-9-12-29-21/h3,5-9,12-13H,4,10-11,14-15H2,1-2H3
InChIKeyMRULETUOPWGOPI-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.45
Rot. Bonds9

About 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate

3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate (PubChem CID 159652887) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate
PubChem CID159652887
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate
SMILESCN(C)CCCOC(=O)Cc1cccc(Cn2nc(-c3nccs3)ccc2=O)c1
InChIInChI=1S/C21H24N4O3S/c1-24(2)10-4-11-28-20(27)14-16-5-3-6-17(13-16)15-25-19(26)8-7-18(23-25)21-22-9-12-29-21/h3,5-9,12-13H,4,10-11,14-15H2,1-2H3
InChIKeyMRULETUOPWGOPI-UHFFFAOYSA-N
XLogP2.45
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate?
The IUPAC name of 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate (CID 159652887) is 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate is CN(C)CCCOC(=O)Cc1cccc(Cn2nc(-c3nccs3)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate?
The InChIKey is MRULETUOPWGOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-24(2)10-4-11-28-20(27)14-16-5-3-6-17(13-16)15-25-19(26)8-7-18(23-25)21-22-9-12-29-21/h3,5-9,12-13H,4,10-11,14-15H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate?
3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate has a molecular weight of 412.52 g/mol, XLogP of 2.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 159652887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).