4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one

C19H20ClN5O2S — CID 172905326

IUPAC4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
SMILESCCOc1cccc2sc(N3C4CC3CN(c3cnn(C)c(=O)c3Cl)C4)nc12
InChIInChI=1S/C19H20ClN5O2S/c1-3-27-14-5-4-6-15-17(14)22-19(28-15)25-11-7-12(25)10-24(9-11)13-8-21-23(2)18(26)16(13)20/h4-6,8,11-12H,3,7,9-10H2,1-2H3
InChIKeyZTFMJBIFBPLPOO-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.91
Rot. Bonds4

About 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one

4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one (PubChem CID 172905326) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
PubChem CID172905326
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
SMILESCCOc1cccc2sc(N3C4CC3CN(c3cnn(C)c(=O)c3Cl)C4)nc12
InChIInChI=1S/C19H20ClN5O2S/c1-3-27-14-5-4-6-15-17(14)22-19(28-15)25-11-7-12(25)10-24(9-11)13-8-21-23(2)18(26)16(13)20/h4-6,8,11-12H,3,7,9-10H2,1-2H3
InChIKeyZTFMJBIFBPLPOO-UHFFFAOYSA-N
XLogP2.91
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171997624
4-chloro-2-methyl-5-(6-thieno[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 172905260
1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 171324124
4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 175651645
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
[1-(4-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanol
CID 154575671
2-(4-ethoxy-1,3-benzothiazol-2-yl)phthalazin-1-one
CID 91684937
4-chloro-2-methyl-5-(6-pyrido[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 172905550
2-[4-(benzenesulfonyl)piperazin-1-yl]-4-ethoxy-1,3-benzothiazole
CID 16936927
2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide
CID 172905222
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one?
The IUPAC name of 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) is 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one is CCOc1cccc2sc(N3C4CC3CN(c3cnn(C)c(=O)c3Cl)C4)nc12.
What is the InChIKey of 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one?
The InChIKey is ZTFMJBIFBPLPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-3-27-14-5-4-6-15-17(14)22-19(28-15)25-11-7-12(25)10-24(9-11)13-8-21-23(2)18(26)16(13)20/h4-6,8,11-12H,3,7,9-10H2,1-2H3.
What are the key properties of 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one?
4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one has a molecular weight of 417.92 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[6-(4-ethoxy-1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 172905326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).