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

C15H16N4O4 — CID 20864742

IUPAC(5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCc1onc(C(=O)N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4/c1-11-14(19(21)22)13(16-23-11)15(20)18-9-7-17(8-10-18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyDEZKZTKVOIWBFB-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.85
Rot. Bonds3

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

(5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 20864742) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID20864742
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
SMILESCc1onc(C(=O)N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O4/c1-11-14(19(21)22)13(16-23-11)15(20)18-9-7-17(8-10-18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChIKeyDEZKZTKVOIWBFB-UHFFFAOYSA-N
XLogP1.85
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
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

5-methyl-N-(4-piperidin-1-ylphenyl)-1,2-oxazole-3-carboxamide
CID 2814205
5-methyl-N-(2-morpholin-4-ylphenyl)-1,2-oxazole-3-carboxamide
CID 4786601
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
5-Methylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 3245439
1-(5-Cyclopropyl-1,2-oxazole-3-carbonyl)-4-phenylpiperazine
CID 6625198
[4-(4-Fluorophenyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 8065346
N-benzyl-5-isopropyl-N-methyl-4-nitroisoxazole-3-carboxamide
CID 12004877
N-benzyl-5-isopropyl-4-nitroisoxazole-3-carboxamide
CID 12005001
1-Benzyl-4-[(5-methyl-4-nitroisoxazol-3-yl)carbonyl]piperazine
CID 15945452

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone (CID 20864742) is (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone is Cc1onc(C(=O)N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is DEZKZTKVOIWBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-11-14(19(21)22)13(16-23-11)15(20)18-9-7-17(8-10-18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3.
What are the key properties of (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone?
(5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 316.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 20864742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).