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

C16H18N4O4 — CID 15945452

IUPAC(4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-12-15(20(22)23)14(17-24-12)16(21)19-9-7-18(8-10-19)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyDQMCBCUSMCGAQW-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.85
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (PubChem CID 15945452) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
PubChem CID15945452
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-12-15(20(22)23)14(17-24-12)16(21)19-9-7-18(8-10-19)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyDQMCBCUSMCGAQW-UHFFFAOYSA-N
XLogP1.85
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ML-210
CID 49766530
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
5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20864724
5-methyl-4-nitro-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20864725
1-(5-Methyl-4-nitro-1,2-oxazole-3-carbonyl)-4-phenylpiperazine
CID 20864742
1-Benzhydryl-4-[(5-isopropyl-4-nitroisoxazol-3-yl)carbonyl]piperazine
CID 15945537
[4-(Diphenylmethyl)-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone
CID 15945539
[4-[Bis(4-fluorophenyl)methyl]-1-piperazinyl]-(5-methyl-4-nitro-3-isoxazolyl)methanone
CID 49766518
(4-Benzhydryl-1,4-diazepan-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
CID 49766520
Methanone, [4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl](5-methyl-4-nitro-3-isoxazolyl)-
CID 49766534
4-Benzylpiperazinyl 4,5,6,7-tetrahydrobenzo[2,1-d]isoxazol-3-yl ketone
CID 3238948
1-Benzhydryl-4-[(5-isopropylisoxazol-3-yl)carbonyl]piperazine
CID 3242450

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (CID 15945452) is (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is Cc1onc(C(=O)N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The InChIKey is DQMCBCUSMCGAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-12-15(20(22)23)14(17-24-12)16(21)19-9-7-18(8-10-19)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
(4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone has a molecular weight of 330.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 15945452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).