5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one

C16H17N5OS — CID 171996888

IUPAC5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(c3nc4ccccc4s3)CC2)cc1=O
InChIInChI=1S/C16H17N5OS/c1-19-15(22)10-12(11-17-19)20-6-8-21(9-7-20)16-18-13-4-2-3-5-14(13)23-16/h2-5,10-11H,6-9H2,1H3
InChIKeyDFGFIWFPYROBNM-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.72
Rot. Bonds2

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

5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 171996888) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID171996888
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(c3nc4ccccc4s3)CC2)cc1=O
InChIInChI=1S/C16H17N5OS/c1-19-15(22)10-12(11-17-19)20-6-8-21(9-7-20)16-18-13-4-2-3-5-14(13)23-16/h2-5,10-11H,6-9H2,1H3
InChIKeyDFGFIWFPYROBNM-UHFFFAOYSA-N
XLogP1.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997624
5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997690
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-5,7-dimethyl-1,3-benzothiazole
CID 7110142
5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997735
N-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 45173814
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-dimethylpyrazol-4-amine
CID 133493120
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678854
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32678883
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 171996888) is 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCN(c3nc4ccccc4s3)CC2)cc1=O.
What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is DFGFIWFPYROBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-19-15(22)10-12(11-17-19)20-6-8-21(9-7-20)16-18-13-4-2-3-5-14(13)23-16/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 327.41 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 171996888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).