2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone

C22H20N6O2 — CID 121058265

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2ccc(-c3ccncc3)nn2)CC1
InChIInChI=1S/C22H20N6O2/c29-22(15-19-17-3-1-2-4-20(17)30-26-19)28-13-11-27(12-14-28)21-6-5-18(24-25-21)16-7-9-23-10-8-16/h1-10H,11-15H2
InChIKeyYPTSTJUTLITPSS-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.57
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone (PubChem CID 121058265) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
PubChem CID121058265
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2ccc(-c3ccncc3)nn2)CC1
InChIInChI=1S/C22H20N6O2/c29-22(15-19-17-3-1-2-4-20(17)30-26-19)28-13-11-27(12-14-28)21-6-5-18(24-25-21)16-7-9-23-10-8-16/h1-10H,11-15H2
InChIKeyYPTSTJUTLITPSS-UHFFFAOYSA-N
XLogP2.57
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-phenyl-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121058240
2-(1,2-benzoxazol-3-yl)-N-[[1-(6-pyridin-4-ylpyridazin-3-yl)azetidin-3-yl]methyl]acetamide
CID 126919957
2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345954
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 108730008
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
1,2-oxazol-5-yl-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058281
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279113
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone (CID 121058265) is 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCN(c2ccc(-c3ccncc3)nn2)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
The InChIKey is YPTSTJUTLITPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c29-22(15-19-17-3-1-2-4-20(17)30-26-19)28-13-11-27(12-14-28)21-6-5-18(24-25-21)16-7-9-23-10-8-16/h1-10H,11-15H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone has a molecular weight of 400.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 121058265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).