(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone

C16H19N3O2 — CID 7452861

IUPAC(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)on1
InChIInChI=1S/C16H19N3O2/c1-13-11-15(21-17-13)16(20)19-9-7-18(8-10-19)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChIKeyVLMDYASMDFTMHE-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.94
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone

(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 7452861) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID7452861
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)on1
InChIInChI=1S/C16H19N3O2/c1-13-11-15(21-17-13)16(20)19-9-7-18(8-10-19)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
InChIKeyVLMDYASMDFTMHE-UHFFFAOYSA-N
XLogP1.94
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Morpholin-4-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093793
N-((4-(4-methylpiperazin-1-yl)phenyl)methyl)-1,2-oxazole-5-carboxamide
CID 2738575
2(1H)-Pyridinone, 5-(3,5-dimethyl-4-isoxazolyl)-1-(phenylmethyl)-
CID 76683643
Azepan-1-yl-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093742
N-(4-ethylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 6622808
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(3-methylisoxazol-5-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686326
5-Phenylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 1250455
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209090
N-cyclohexyl-N-methyl-5-phenyl-3-isoxazolecarboxamide
CID 3158158
N-(2-ethylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 7669432
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 24794134
N-cyclohexyl-N-methyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093791

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone (CID 7452861) is (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)on1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is VLMDYASMDFTMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-13-11-15(21-17-13)16(20)19-9-7-18(8-10-19)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone?
(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 285.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 7452861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).