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

C18H22N4O4 — CID 9273169

IUPAC(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H22N4O4/c1-12(2)17-16(13(3)19-26-17)18(23)21-10-8-20(9-11-21)14-4-6-15(7-5-14)22(24)25/h4-7,12H,8-11H2,1-3H3
InChIKeyZELLWKDZAGHVRI-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.98
Rot. Bonds4

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

(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 9273169) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID9273169
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1noc(C(C)C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H22N4O4/c1-12(2)17-16(13(3)19-26-17)18(23)21-10-8-20(9-11-21)14-4-6-15(7-5-14)22(24)25/h4-7,12H,8-11H2,1-3H3
InChIKeyZELLWKDZAGHVRI-UHFFFAOYSA-N
XLogP2.98
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.98
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

(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3341324
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 30791483
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 26261127
N-(4-fluorophenyl)-4-(3-methyl-5-propan-2-yl-1,2-oxazole-4-carbonyl)piperazine-1-carboxamide
CID 37443505
[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 146086580
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2164712
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethane-1,2-dione
CID 134015977
6-methyl-5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3H-furo[2,3-d]pyrimidin-4-one
CID 34820535

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 9273169) is (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1noc(C(C)C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is ZELLWKDZAGHVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-12(2)17-16(13(3)19-26-17)18(23)21-10-8-20(9-11-21)14-4-6-15(7-5-14)22(24)25/h4-7,12H,8-11H2,1-3H3.
What are the key properties of (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 358.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9273169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).