2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one

C18H19Cl2N5OS — CID 46628729

IUPAC2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESCC(c1nc2ccccc2s1)N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1
InChIInChI=1S/C18H19Cl2N5OS/c1-12(17-22-14-4-2-3-5-15(14)27-17)24-8-6-23(7-9-24)11-25-18(26)16(20)13(19)10-21-25/h2-5,10,12H,6-9,11H2,1H3
InChIKeyZGLAENXACOQUFV-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.50
Rot. Bonds4

About 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one

2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one (PubChem CID 46628729) has the molecular formula C18H19Cl2N5OS and a molecular weight of 424.36 g/mol. Its IUPAC name is 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
PubChem CID46628729
Molecular FormulaC18H19Cl2N5OS
Molecular Weight424.36 g/mol
Exact Mass423.07
IUPAC Name2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESCC(c1nc2ccccc2s1)N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1
InChIInChI=1S/C18H19Cl2N5OS/c1-12(17-22-14-4-2-3-5-15(14)27-17)24-8-6-23(7-9-24)11-25-18(26)16(20)13(19)10-21-25/h2-5,10,12H,6-9,11H2,1H3
InChIKeyZGLAENXACOQUFV-UHFFFAOYSA-N
XLogP3.50
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one with MolForge

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Related Compounds

2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4-propan-2-yl-1,2,4-triazole-3-thione
CID 46697348
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 3632659
(2R)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-ethyl-6-oxopyridazin-4-yl)acetonitrile
CID 2384938
2-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-N-pentan-3-ylacetamide
CID 30621769
(5S,9R)-3-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7,7,9-trimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 98449345
4,5-dichloro-2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyridazin-3-one
CID 17471659
4-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-7-hydroxychromen-2-one
CID 167821157
2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46823413
2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251
2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46827972

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one (CID 46628729) is 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one is CC(c1nc2ccccc2s1)N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1.
What is the InChIKey of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
The InChIKey is ZGLAENXACOQUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5OS/c1-12(17-22-14-4-2-3-5-15(14)27-17)24-8-6-23(7-9-24)11-25-18(26)16(20)13(19)10-21-25/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one?
2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 424.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 46628729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).