[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone

C22H27N5O3 — CID 24790311

IUPAC[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(C)c1OCc1cc(C(=O)N2CCN(Cc3nccn3C)CC2)no1
InChIInChI=1S/C22H27N5O3/c1-16-5-4-6-17(2)21(16)29-15-18-13-19(24-30-18)22(28)27-11-9-26(10-12-27)14-20-23-7-8-25(20)3/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyCBOKHAKCEZONEN-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.56
Rot. Bonds6

About [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone

[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 24790311) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID24790311
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(C)c1OCc1cc(C(=O)N2CCN(Cc3nccn3C)CC2)no1
InChIInChI=1S/C22H27N5O3/c1-16-5-4-6-17(2)21(16)29-15-18-13-19(24-30-18)22(28)27-11-9-26(10-12-27)14-20-23-7-8-25(20)3/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyCBOKHAKCEZONEN-UHFFFAOYSA-N
XLogP2.56
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone (CID 24790311) is [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone is Cc1cccc(C)c1OCc1cc(C(=O)N2CCN(Cc3nccn3C)CC2)no1.
What is the InChIKey of [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is CBOKHAKCEZONEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16-5-4-6-17(2)21(16)29-15-18-13-19(24-30-18)22(28)27-11-9-26(10-12-27)14-20-23-7-8-25(20)3/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone?
[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24790311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).