N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride

C22H27Cl2N5O — CID 127038078

IUPACN-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride
SMILESCl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H26ClN5O.ClH/c23-19-8-10-20(11-9-19)28-16-14-27(15-17-28)13-5-4-12-24-22-25-21(29-26-22)18-6-2-1-3-7-18;/h1-3,6-11H,4-5,12-17H2,(H,24,26);1H
InChIKeyIPLCAXSRUDGODP-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.83
Rot. Bonds8

About N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride

N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride (PubChem CID 127038078) has the molecular formula C22H27Cl2N5O and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride
PubChem CID127038078
Molecular FormulaC22H27Cl2N5O
Molecular Weight448.40 g/mol
Exact Mass447.16
IUPAC NameN-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride
SMILESCl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C22H26ClN5O.ClH/c23-19-8-10-20(11-9-19)28-16-14-27(15-17-28)13-5-4-12-24-22-25-21(29-26-22)18-6-2-1-3-7-18;/h1-3,6-11H,4-5,12-17H2,(H,24,26);1H
InChIKeyIPLCAXSRUDGODP-UHFFFAOYSA-N
XLogP4.83
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
The IUPAC name of N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride (CID 127038078) is N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride.
What is the SMILES notation for N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
The canonical SMILES for N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride is Cl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
The InChIKey is IPLCAXSRUDGODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O.ClH/c23-19-8-10-20(11-9-19)28-16-14-27(15-17-28)13-5-4-12-24-22-25-21(29-26-22)18-6-2-1-3-7-18;/h1-3,6-11H,4-5,12-17H2,(H,24,26);1H.
What are the key properties of N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride has a molecular weight of 448.40 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride is sourced from PubChem (CID 127038078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).