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

C22H22N4O4 — CID 15945539

IUPAC(4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O4/c1-16-20(26(28)29)19(23-30-16)22(27)25-14-12-24(13-15-25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-15H2,1H3
InChIKeyLIQBVUZFMCEFNE-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.44
Rot. Bonds5

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

(4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (PubChem CID 15945539) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
PubChem CID15945539
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H22N4O4/c1-16-20(26(28)29)19(23-30-16)22(27)25-14-12-24(13-15-25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-15H2,1H3
InChIKeyLIQBVUZFMCEFNE-UHFFFAOYSA-N
XLogP3.44
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.44
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
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-[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
4-[(4-Benzhydrylpiperazino)carbonyl]-5-methyl-3-isoxazolecarbohydrazide
CID 3464767
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 (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (CID 15945539) is (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is Cc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The InChIKey is LIQBVUZFMCEFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-16-20(26(28)29)19(23-30-16)22(27)25-14-12-24(13-15-25)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-15H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
(4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone has a molecular weight of 406.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 15945539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).