5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride

C28H40ClFN6O2 — CID 44528917

IUPAC5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride
SMILESCC(C)N1CCN(C(CN2CCN(CCCOc3ccc4nonc4c3)CC2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C28H39FN6O2.ClH/c1-22(2)34-15-17-35(18-16-34)28(23-4-6-24(29)7-5-23)21-33-13-11-32(12-14-33)10-3-19-36-25-8-9-26-27(20-25)31-37-30-26;/h4-9,20,22,28H,3,10-19,21H2,1-2H3;1H
InChIKeyXQHCKIZVRLOZSI-UHFFFAOYSA-N
MW547.12 g/mol
LogP3.94
Rot. Bonds10

About 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride

5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride (PubChem CID 44528917) has the molecular formula C28H40ClFN6O2 and a molecular weight of 547.12 g/mol. Its IUPAC name is 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride
PubChem CID44528917
Molecular FormulaC28H40ClFN6O2
Molecular Weight547.12 g/mol
Exact Mass546.29
IUPAC Name5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride
SMILESCC(C)N1CCN(C(CN2CCN(CCCOc3ccc4nonc4c3)CC2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C28H39FN6O2.ClH/c1-22(2)34-15-17-35(18-16-34)28(23-4-6-24(29)7-5-23)21-33-13-11-32(12-14-33)10-3-19-36-25-8-9-26-27(20-25)31-37-30-26;/h4-9,20,22,28H,3,10-19,21H2,1-2H3;1H
InChIKeyXQHCKIZVRLOZSI-UHFFFAOYSA-N
XLogP3.94
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.12
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride?
The IUPAC name of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride (CID 44528917) is 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride.
What is the SMILES notation for 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride?
The canonical SMILES for 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride is CC(C)N1CCN(C(CN2CCN(CCCOc3ccc4nonc4c3)CC2)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride?
The InChIKey is XQHCKIZVRLOZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O2.ClH/c1-22(2)34-15-17-35(18-16-34)28(23-4-6-24(29)7-5-23)21-33-13-11-32(12-14-33)10-3-19-36-25-8-9-26-27(20-25)31-37-30-26;/h4-9,20,22,28H,3,10-19,21H2,1-2H3;1H.
What are the key properties of 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride?
5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride has a molecular weight of 547.12 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[2-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride is sourced from PubChem (CID 44528917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).