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

C17H20N4O5 — CID 87017671

IUPAC(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)on1
InChIInChI=1S/C17H20N4O5/c1-13-12-16(26-18-13)17(22)20-8-6-19(7-9-20)10-11-25-15-5-3-2-4-14(15)21(23)24/h2-5,12H,6-11H2,1H3
InChIKeyKSGUNCHAEKYWQI-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.73
Rot. Bonds6

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

(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone (PubChem CID 87017671) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
PubChem CID87017671
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)on1
InChIInChI=1S/C17H20N4O5/c1-13-12-16(26-18-13)17(22)20-8-6-19(7-9-20)10-11-25-15-5-3-2-4-14(15)21(23)24/h2-5,12H,6-11H2,1H3
InChIKeyKSGUNCHAEKYWQI-UHFFFAOYSA-N
XLogP1.73
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone (CID 87017671) is (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone?
The InChIKey is KSGUNCHAEKYWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-13-12-16(26-18-13)17(22)20-8-6-19(7-9-20)10-11-25-15-5-3-2-4-14(15)21(23)24/h2-5,12H,6-11H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone?
(3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone has a molecular weight of 360.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87017671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).