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

C22H26Cl3N5O — CID 127038076

IUPACN-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride
SMILESCl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H25Cl2N5O.ClH/c23-18-8-9-20(19(24)16-18)29-14-12-28(13-15-29)11-5-4-10-25-22-26-21(30-27-22)17-6-2-1-3-7-17;/h1-3,6-9,16H,4-5,10-15H2,(H,25,27);1H
InChIKeySTYCWWIKECWBBA-UHFFFAOYSA-N
MW482.84 g/mol
LogP5.48
Rot. Bonds8

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

N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride (PubChem CID 127038076) has the molecular formula C22H26Cl3N5O and a molecular weight of 482.84 g/mol. Its IUPAC name is N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride
PubChem CID127038076
Molecular FormulaC22H26Cl3N5O
Molecular Weight482.84 g/mol
Exact Mass481.12
IUPAC NameN-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride
SMILESCl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H25Cl2N5O.ClH/c23-18-8-9-20(19(24)16-18)29-14-12-28(13-15-29)11-5-4-10-25-22-26-21(30-27-22)17-6-2-1-3-7-17;/h1-3,6-9,16H,4-5,10-15H2,(H,25,27);1H
InChIKeySTYCWWIKECWBBA-UHFFFAOYSA-N
XLogP5.48
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 55.48
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-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
The IUPAC name of N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride (CID 127038076) is N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride.
What is the SMILES notation for N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
The canonical SMILES for N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride is Cl.Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1.
What is the InChIKey of N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
The InChIKey is STYCWWIKECWBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O.ClH/c23-18-8-9-20(19(24)16-18)29-14-12-28(13-15-29)11-5-4-10-25-22-26-21(30-27-22)17-6-2-1-3-7-17;/h1-3,6-9,16H,4-5,10-15H2,(H,25,27);1H.
What are the key properties of N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride?
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride has a molecular weight of 482.84 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine;hydrochloride is sourced from PubChem (CID 127038076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).