2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone

C25H25N5O2 — CID 108730008

IUPAC2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESCc1cc(C)c2onc(CC(=O)N3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2c1
InChIInChI=1S/C25H25N5O2/c1-17-14-18(2)25-20(15-17)22(28-32-25)16-24(31)30-12-10-29(11-13-30)23-9-8-21(26-27-23)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyRTXRPTRCANUTFE-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.79
Rot. Bonds4

About 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone (PubChem CID 108730008) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
PubChem CID108730008
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
SMILESCc1cc(C)c2onc(CC(=O)N3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2c1
InChIInChI=1S/C25H25N5O2/c1-17-14-18(2)25-20(15-17)22(28-32-25)16-24(31)30-12-10-29(11-13-30)23-9-8-21(26-27-23)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyRTXRPTRCANUTFE-UHFFFAOYSA-N
XLogP3.79
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]ethanone
CID 108731273
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CID 121058265
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
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2-phenyl-1-[4-(6-pyridin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
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2-(1,2-benzoxazol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345954
2-ethyl-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]butan-1-one
CID 42110640
2-(1-adamantyl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone
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N-benzyl-2-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]propanamide
CID 42832328
2-methyl-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]-N-[(1R)-1-phenylethyl]propanamide
CID 93156348
1-(6-phenylpyridazin-3-yl)-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 30360856
2-methyl-N-[(2R)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]propanamide
CID 93156371
2-methyl-N-[(2S)-2-methylbutyl]-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethyl]propanamide
CID 93156372

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone (CID 108730008) is 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone is Cc1cc(C)c2onc(CC(=O)N3CCN(c4ccc(-c5ccccc5)nn4)CC3)c2c1.
What is the InChIKey of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone?
The InChIKey is RTXRPTRCANUTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-14-18(2)25-20(15-17)22(28-32-25)16-24(31)30-12-10-29(11-13-30)23-9-8-21(26-27-23)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone?
2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone has a molecular weight of 427.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-1,2-benzoxazol-3-yl)-1-[4-(6-phenylpyridazin-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108730008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).