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

C16H18N4O5 — CID 20864743

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N4O5/c1-11-15(20(22)23)14(17-25-11)16(21)19-9-7-18(8-10-19)12-5-3-4-6-13(12)24-2/h3-6H,7-10H2,1-2H3
InChIKeyVXFXYSYQUZDTLD-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.86
Rot. Bonds4

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

[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (PubChem CID 20864743) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
PubChem CID20864743
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N4O5/c1-11-15(20(22)23)14(17-25-11)16(21)19-9-7-18(8-10-19)12-5-3-4-6-13(12)24-2/h3-6H,7-10H2,1-2H3
InChIKeyVXFXYSYQUZDTLD-UHFFFAOYSA-N
XLogP1.86
TPSA101.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.86
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 [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone (CID 20864743) is [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is COc1ccccc1N1CCN(C(=O)c2noc(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
The InChIKey is VXFXYSYQUZDTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-11-15(20(22)23)14(17-25-11)16(21)19-9-7-18(8-10-19)12-5-3-4-6-13(12)24-2/h3-6H,7-10H2,1-2H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone has a molecular weight of 346.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 20864743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).