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

C17H16ClN5OS — CID 172905570

IUPAC5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C17H16ClN5OS/c1-21-16(24)15(18)13(7-19-21)22-8-10-6-11(9-22)23(10)17-20-12-4-2-3-5-14(12)25-17/h2-5,7,10-11H,6,8-9H2,1H3
InChIKeyDINPAYHAWQMEFJ-UHFFFAOYSA-N
MW373.87 g/mol
LogP2.51
Rot. Bonds2

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

5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one (PubChem CID 172905570) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
PubChem CID172905570
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2nc3ccccc3s2)c(Cl)c1=O
InChIInChI=1S/C17H16ClN5OS/c1-21-16(24)15(18)13(7-19-21)22-8-10-6-11(9-22)23(10)17-20-12-4-2-3-5-14(12)25-17/h2-5,7,10-11H,6,8-9H2,1H3
InChIKeyDINPAYHAWQMEFJ-UHFFFAOYSA-N
XLogP2.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172904879
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
4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 172905060
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171996888
3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile
CID 172905002
N-(4-bromophenyl)-2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172905251
5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 97226291
(2S)-2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 2333126
2-(1,3-benzothiazol-2-yl)-2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)acetonitrile
CID 4289793
4-chloro-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 17088020
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789

Frequently Asked Questions

What is the IUPAC name of 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one (CID 172905570) is 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(N2CC3CC(C2)N3c2nc3ccccc3s2)c(Cl)c1=O.
What is the InChIKey of 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is DINPAYHAWQMEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-21-16(24)15(18)13(7-19-21)22-8-10-6-11(9-22)23(10)17-20-12-4-2-3-5-14(12)25-17/h2-5,7,10-11H,6,8-9H2,1H3.
What are the key properties of 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 373.87 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 172905570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).