[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

C23H21N5O2 — CID 122341313

IUPAC[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)nn1
InChIInChI=1S/C23H21N5O2/c1-16-7-10-21(25-24-16)27-11-13-28(14-12-27)23(29)18-8-9-20-19(15-18)22(30-26-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyXQNAHDDJLRQRLC-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.56
Rot. Bonds3

About [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone

[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (PubChem CID 122341313) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
PubChem CID122341313
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)nn1
InChIInChI=1S/C23H21N5O2/c1-16-7-10-21(25-24-16)27-11-13-28(14-12-27)23(29)18-8-9-20-19(15-18)22(30-26-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKeyXQNAHDDJLRQRLC-UHFFFAOYSA-N
XLogP3.56
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9265987
[4-(3-chlorophenyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9208432
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 56699157
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122338324
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 22575651
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The IUPAC name of [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone (CID 122341313) is [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone.
What is the SMILES notation for [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The canonical SMILES for [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is Cc1ccc(N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)nn1.
What is the InChIKey of [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
The InChIKey is XQNAHDDJLRQRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-16-7-10-21(25-24-16)27-11-13-28(14-12-27)23(29)18-8-9-20-19(15-18)22(30-26-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3.
What are the key properties of [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone?
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone has a molecular weight of 399.45 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone is sourced from PubChem (CID 122341313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).