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

C18H21N5O2S — CID 171997624

IUPAC5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCCOc1cccc2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12
InChIInChI=1S/C18H21N5O2S/c1-3-25-14-5-4-6-15-17(14)20-18(26-15)23-9-7-22(8-10-23)13-11-16(24)21(2)19-12-13/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyYBTFHVDGJSURGT-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.12
Rot. Bonds4

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

5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 171997624) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID171997624
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCCOc1cccc2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12
InChIInChI=1S/C18H21N5O2S/c1-3-25-14-5-4-6-15-17(14)20-18(26-15)23-9-7-22(8-10-23)13-11-16(24)21(2)19-12-13/h4-6,11-12H,3,7-10H2,1-2H3
InChIKeyYBTFHVDGJSURGT-UHFFFAOYSA-N
XLogP2.12
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethoxy-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081648
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171996888
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
3-[4-(4-ethoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 171690635
(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 16936927
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
CID 172905326
5-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997690
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methoxy-7-methyl-1,3-benzothiazole
CID 16941369
5-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997735

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 171997624) is 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is CCOc1cccc2sc(N3CCN(c4cnn(C)c(=O)c4)CC3)nc12.
What is the InChIKey of 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is YBTFHVDGJSURGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-3-25-14-5-4-6-15-17(14)20-18(26-15)23-9-7-22(8-10-23)13-11-16(24)21(2)19-12-13/h4-6,11-12H,3,7-10H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one?
5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 371.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 171997624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).