3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate

C20H20N4O4 — CID 53290457

IUPAC3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H20N4O4/c1-27-17-9-7-16(8-10-17)24-18(20(26)28-21-24)19(25)23-13-11-22(12-14-23)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyLWMXUGVHICJLKX-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.00
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate (PubChem CID 53290457) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate
PubChem CID53290457
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H20N4O4/c1-27-17-9-7-16(8-10-17)24-18(20(26)28-21-24)19(25)23-13-11-22(12-14-23)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyLWMXUGVHICJLKX-UHFFFAOYSA-N
XLogP1.00
TPSA85.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate (CID 53290457) is 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2C(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate?
The InChIKey is LWMXUGVHICJLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-17-9-7-16(8-10-17)24-18(20(26)28-21-24)19(25)23-13-11-22(12-14-23)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate has a molecular weight of 380.40 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).