[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone

C29H37N5O3 — CID 92986701

IUPAC[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESCc1cccc(C)c1N1CCN(C(=O)c2coc(CN3CCN(C[C@H](O)c4ccccc4)CC3)n2)CC1
InChIInChI=1S/C29H37N5O3/c1-22-7-6-8-23(2)28(22)33-15-17-34(18-16-33)29(36)25-21-37-27(30-25)20-32-13-11-31(12-14-32)19-26(35)24-9-4-3-5-10-24/h3-10,21,26,35H,11-20H2,1-2H3/t26-/m0/s1
InChIKeyJRXGFXNRYOHLIS-SANMLTNESA-N
MW503.65 g/mol
LogP3.11
Rot. Bonds7

About [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone

[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 92986701) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
PubChem CID92986701
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESCc1cccc(C)c1N1CCN(C(=O)c2coc(CN3CCN(C[C@H](O)c4ccccc4)CC3)n2)CC1
InChIInChI=1S/C29H37N5O3/c1-22-7-6-8-23(2)28(22)33-15-17-34(18-16-33)29(36)25-21-37-27(30-25)20-32-13-11-31(12-14-32)19-26(35)24-9-4-3-5-10-24/h3-10,21,26,35H,11-20H2,1-2H3/t26-/m0/s1
InChIKeyJRXGFXNRYOHLIS-SANMLTNESA-N
XLogP3.11
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone with MolForge

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Related Compounds

[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-propan-2-yloxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856041
[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 46051474
(4-cyclohexylpiperazin-1-yl)-[2-[[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856031
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800
[2-[[4-[(2R)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92986674
2-[[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 92986274
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 46051481
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986721
(4-benzylpiperazin-1-yl)-[2-[[4-[(2S)-2-hydroxy-3-[methyl(propan-2-yl)amino]propyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986576
[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 95351959
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986635
[2-[[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 92986697

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (CID 92986701) is [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is Cc1cccc(C)c1N1CCN(C(=O)c2coc(CN3CCN(C[C@H](O)c4ccccc4)CC3)n2)CC1.
What is the InChIKey of [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is JRXGFXNRYOHLIS-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N5O3/c1-22-7-6-8-23(2)28(22)33-15-17-34(18-16-33)29(36)25-21-37-27(30-25)20-32-13-11-31(12-14-32)19-26(35)24-9-4-3-5-10-24/h3-10,21,26,35H,11-20H2,1-2H3/t26-/m0/s1.
What are the key properties of [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
[4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 503.65 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylphenyl)piperazin-1-yl]-[2-[[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 92986701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).