[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone

C33H37N5O2 — CID 46055800

IUPAC[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(c1coc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H37N5O2/c39-33(38-22-18-35(19-23-38)24-27-10-4-1-5-11-27)30-26-40-31(34-30)25-36-16-20-37(21-17-36)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,26,32H,16-25H2
InChIKeyGAYJJPWZDXQIED-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.54
Rot. Bonds8

About [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone

[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone (PubChem CID 46055800) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
PubChem CID46055800
Molecular FormulaC33H37N5O2
Molecular Weight535.69 g/mol
Exact Mass535.29
IUPAC Name[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
SMILESO=C(c1coc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H37N5O2/c39-33(38-22-18-35(19-23-38)24-27-10-4-1-5-11-27)30-26-40-31(34-30)25-36-16-20-37(21-17-36)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,26,32H,16-25H2
InChIKeyGAYJJPWZDXQIED-UHFFFAOYSA-N
XLogP4.54
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856327
(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-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
[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
1-[4-[2-[(4-benzylpiperidin-1-yl)methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46043550
[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-cyclohexylpiperazin-1-yl)-[2-[[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856031
[2-(1-amino-3-methylbutyl)-1,3-oxazol-4-yl]-(4-benzhydrylpiperazin-1-yl)methanone
CID 3682219
[2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051863
[2-[[4-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42855959

Frequently Asked Questions

What is the IUPAC name of [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?
The IUPAC name of [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone (CID 46055800) is [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone is O=C(c1coc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?
The InChIKey is GAYJJPWZDXQIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c39-33(38-22-18-35(19-23-38)24-27-10-4-1-5-11-27)30-26-40-31(34-30)25-36-16-20-37(21-17-36)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,26,32H,16-25H2.
What are the key properties of [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone?
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone has a molecular weight of 535.69 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone is sourced from PubChem (CID 46055800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).