2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide

C21H30N4O3 — CID 30675465

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)(CO)CNC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H30N4O3/c1-21(2,16-26)15-22-20(27)18-14-28-19(23-18)13-25-10-8-24(9-11-25)12-17-6-4-3-5-7-17/h3-7,14,26H,8-13,15-16H2,1-2H3,(H,22,27)
InChIKeyDHGSJBMIPHSDOU-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.74
Rot. Bonds8

About 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide

2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 30675465) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID30675465
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)(CO)CNC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H30N4O3/c1-21(2,16-26)15-22-20(27)18-14-28-19(23-18)13-25-10-8-24(9-11-25)12-17-6-4-3-5-7-17/h3-7,14,26H,8-13,15-16H2,1-2H3,(H,22,27)
InChIKeyDHGSJBMIPHSDOU-UHFFFAOYSA-N
XLogP1.74
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210
2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 29088068
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
N-benzyl-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46043476
N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986094
2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-N-(2-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42855841
(4-benzylpiperazin-1-yl)-[2-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856327
2-[[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 92986274
N-(3-fluorophenyl)-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051636
2-[(4-benzylpiperidin-1-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850917
N-propyl-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051708
N-[(4-fluorophenyl)methyl]-2-[[4-[(2S)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986347

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide (CID 30675465) is 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide is CC(C)(CO)CNC(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is DHGSJBMIPHSDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2,16-26)15-22-20(27)18-14-28-19(23-18)13-25-10-8-24(9-11-25)12-17-6-4-3-5-7-17/h3-7,14,26H,8-13,15-16H2,1-2H3,(H,22,27).
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide?
2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 30675465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).