3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole

C15H18N4O5S — CID 3747730

IUPAC3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N4O5S/c1-11-15(12(2)24-16-11)25(22,23)18-9-7-17(8-10-18)13-3-5-14(6-4-13)19(20)21/h3-6H,7-10H2,1-2H3
InChIKeyLHTAOMZRDYZIRZ-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.71
Rot. Bonds4

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

3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 3747730) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
PubChem CID3747730
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Name3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N4O5S/c1-11-15(12(2)24-16-11)25(22,23)18-9-7-17(8-10-18)13-3-5-14(6-4-13)19(20)21/h3-6H,7-10H2,1-2H3
InChIKeyLHTAOMZRDYZIRZ-UHFFFAOYSA-N
XLogP1.71
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole (CID 3747730) is 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is LHTAOMZRDYZIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-11-15(12(2)24-16-11)25(22,23)18-9-7-17(8-10-18)13-3-5-14(6-4-13)19(20)21/h3-6H,7-10H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole?
3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 366.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-(4-nitrophenyl)piperazin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 3747730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).