(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C16H18N4O4 — CID 3341324

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H18N4O4/c1-11-15(12(2)24-17-11)16(21)19-9-7-18(8-10-19)13-3-5-14(6-4-13)20(22)23/h3-6H,7-10H2,1-2H3
InChIKeyGBTPTZKBXQKGGE-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.16
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3341324) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID3341324
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H18N4O4/c1-11-15(12(2)24-17-11)16(21)19-9-7-18(8-10-19)13-3-5-14(6-4-13)20(22)23/h3-6H,7-10H2,1-2H3
InChIKeyGBTPTZKBXQKGGE-UHFFFAOYSA-N
XLogP2.16
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273169
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2164712
[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3759803
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 30791483
6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one
CID 34820535
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92633071
(3,5-dimethyl-1,2-oxazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1247460
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336413
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134015977

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3341324) is (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1noc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is GBTPTZKBXQKGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-15(12(2)24-17-11)16(21)19-9-7-18(8-10-19)13-3-5-14(6-4-13)20(22)23/h3-6H,7-10H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 330.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3341324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).