2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one

C20H19F3N6OS — CID 56689413

IUPAC2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one
SMILESCCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1NCCCn1ccnc1
InChIInChI=1S/C20H19F3N6OS/c1-2-13-16(25-8-5-10-28-11-9-24-12-28)18(30)29(27-17(13)20(21,22)23)19-26-14-6-3-4-7-15(14)31-19/h3-4,6-7,9,11-12,25H,2,5,8,10H2,1H3
InChIKeyLBZNFALLZDFIFF-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.12
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one

2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 56689413) has the molecular formula C20H19F3N6OS and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one
PubChem CID56689413
Molecular FormulaC20H19F3N6OS
Molecular Weight448.47 g/mol
Exact Mass448.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one
SMILESCCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1NCCCn1ccnc1
InChIInChI=1S/C20H19F3N6OS/c1-2-13-16(25-8-5-10-28-11-9-24-12-28)18(30)29(27-17(13)20(21,22)23)19-26-14-6-3-4-7-15(14)31-19/h3-4,6-7,9,11-12,25H,2,5,8,10H2,1H3
InChIKeyLBZNFALLZDFIFF-UHFFFAOYSA-N
XLogP4.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(benzhydrylamino)-2-(1,3-benzothiazol-2-yl)-5-methyl-6-(trifluoromethyl)pyridazin-3-one
CID 56693196
4-N-(1,3-benzothiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19146041
2,3,4,5,6-pentafluoro-N-(3-imidazol-1-ylpropyl)aniline
CID 28826187
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-imidazol-1-ylbutyl)prop-2-enamide
CID 56789537
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288
2-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79874967
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707
1-tert-butyl-3-(3-imidazol-1-ylpropylamino)pyrazin-2-one
CID 62938441
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097
2-(4-ethylphenyl)-N-(3-imidazol-1-ylpropyl)quinoline-4-carboxamide
CID 4606860
N-(3-imidazol-1-ylpropyl)thiophen-2-amine
CID 91018147

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one (CID 56689413) is 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one is CCc1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c(=O)c1NCCCn1ccnc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is LBZNFALLZDFIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6OS/c1-2-13-16(25-8-5-10-28-11-9-24-12-28)18(30)29(27-17(13)20(21,22)23)19-26-14-6-3-4-7-15(14)31-19/h3-4,6-7,9,11-12,25H,2,5,8,10H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one?
2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 448.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-ethyl-4-(3-imidazol-1-ylpropylamino)-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 56689413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).