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

C29H37N5O3 — CID 42856321

IUPAC(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESCCOc1ccc(CN2CCN(Cc3nc(C(=O)N4CCN(Cc5ccccc5)CC4)co3)CC2)cc1
InChIInChI=1S/C29H37N5O3/c1-2-36-26-10-8-25(9-11-26)21-31-12-14-33(15-13-31)22-28-30-27(23-37-28)29(35)34-18-16-32(17-19-34)20-24-6-4-3-5-7-24/h3-11,23H,2,12-22H2,1H3
InChIKeyJVMYEZGKKDHQLW-UHFFFAOYSA-N
MW503.65 g/mol
LogP3.35
Rot. Bonds9

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

(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (PubChem CID 42856321) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
PubChem CID42856321
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
SMILESCCOc1ccc(CN2CCN(Cc3nc(C(=O)N4CCN(Cc5ccccc5)CC4)co3)CC2)cc1
InChIInChI=1S/C29H37N5O3/c1-2-36-26-10-8-25(9-11-26)21-31-12-14-33(15-13-31)22-28-30-27(23-37-28)29(35)34-18-16-32(17-19-34)20-24-6-4-3-5-7-24/h3-11,23H,2,12-22H2,1H3
InChIKeyJVMYEZGKKDHQLW-UHFFFAOYSA-N
XLogP3.35
TPSA65.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[2-[(4-benzhydrylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-(4-benzylpiperazin-1-yl)methanone
CID 46055800
1-[4-[2-[(4-benzylpiperidin-1-yl)methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 46043550
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
(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
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
1-[4-[2-[[[(2R)-butan-2-yl]-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 93155193
1-[4-[2-[[cyclopropyl-[(4-ethoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42834539
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone
CID 121167503
(3,6-dichloro-2-pyridinyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 34563260
[4-(2-ethylphenyl)piperazin-1-yl]-[2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 46051481

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone (CID 42856321) is (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is CCOc1ccc(CN2CCN(Cc3nc(C(=O)N4CCN(Cc5ccccc5)CC4)co3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
The InChIKey is JVMYEZGKKDHQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-2-36-26-10-8-25(9-11-26)21-31-12-14-33(15-13-31)22-28-30-27(23-37-28)29(35)34-18-16-32(17-19-34)20-24-6-4-3-5-7-24/h3-11,23H,2,12-22H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone has a molecular weight of 503.65 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 42856321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).