[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone

C22H30N4O2 — CID 56722454

IUPAC[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H30N4O2/c1-17-8-9-18(2)26(17)22(27)20-16-28-21(23-20)15-25-12-10-24(11-13-25)14-19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyPZVWMBZDEJPFKU-QZTJIDSGSA-N
MW382.51 g/mol
LogP3.01
Rot. Bonds5

About [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone

[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone (PubChem CID 56722454) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
PubChem CID56722454
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C22H30N4O2/c1-17-8-9-18(2)26(17)22(27)20-16-28-21(23-20)15-25-12-10-24(11-13-25)14-19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyPZVWMBZDEJPFKU-QZTJIDSGSA-N
XLogP3.01
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210
(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]-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
(2-methylpiperidin-1-yl)-[2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856349
2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide
CID 30675465
(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-(2-hydroxy-3-phenylmethoxypropyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42855959
2-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134696518
2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 29088068
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 45190486

Frequently Asked Questions

What is the IUPAC name of [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone (CID 56722454) is [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone is C[C@@H]1CC[C@@H](C)N1C(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone?
The InChIKey is PZVWMBZDEJPFKU-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17-8-9-18(2)26(17)22(27)20-16-28-21(23-20)15-25-12-10-24(11-13-25)14-19-6-4-3-5-7-19/h3-7,16-18H,8-15H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone?
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 56722454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).