(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

C27H42N6O3 — CID 92986576

IUPAC(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
SMILESCC(C)N(C)C[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)co2)CC1
InChIInChI=1S/C27H42N6O3/c1-22(2)29(3)18-24(34)19-31-9-11-32(12-10-31)20-26-28-25(21-36-26)27(35)33-15-13-30(14-16-33)17-23-7-5-4-6-8-23/h4-8,21-22,24,34H,9-20H2,1-3H3/t24-/m1/s1
InChIKeyLYLPQKKSMGKERL-XMMPIXPASA-N
MW498.67 g/mol
LogP1.45
Rot. Bonds10

About (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

(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 (PubChem CID 92986576) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92986576
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Name(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
SMILESCC(C)N(C)C[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)co2)CC1
InChIInChI=1S/C27H42N6O3/c1-22(2)29(3)18-24(34)19-31-9-11-32(12-10-31)20-26-28-25(21-36-26)27(35)33-15-13-30(14-16-33)17-23-7-5-4-6-8-23/h4-8,21-22,24,34H,9-20H2,1-3H3/t24-/m1/s1
InChIKeyLYLPQKKSMGKERL-XMMPIXPASA-N
XLogP1.45
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800
(4-benzylpiperazin-1-yl)-[2-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856327
[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-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
[2-[[4-[(2R)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92986674
[2-[[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42855959
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 92986721
(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42855971
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
[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
2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-N-(2-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42855841
1-[4-[2-[(4-benzylpiperidin-1-yl)methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46043550

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N(C)C[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)co2)CC1.
What is the InChIKey of (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?
The InChIKey is LYLPQKKSMGKERL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H42N6O3/c1-22(2)29(3)18-24(34)19-31-9-11-32(12-10-31)20-26-28-25(21-36-26)27(35)33-15-13-30(14-16-33)17-23-7-5-4-6-8-23/h4-8,21-22,24,34H,9-20H2,1-3H3/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.67 g/mol, XLogP of 1.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92986576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).