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

C22H25Cl2N5O — CID 127038069

IUPACN-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine
SMILESClc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H25Cl2N5O/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)
InChIKeyUFTCGRNKZUBROZ-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.06
Rot. Bonds8

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

N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine (PubChem CID 127038069) has the molecular formula C22H25Cl2N5O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound NameN-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine
PubChem CID127038069
Molecular FormulaC22H25Cl2N5O
Molecular Weight446.38 g/mol
Exact Mass445.14
IUPAC NameN-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine
SMILESClc1ccc(N2CCN(CCCCNc3noc(-c4ccccc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C22H25Cl2N5O/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)
InChIKeyUFTCGRNKZUBROZ-UHFFFAOYSA-N
XLogP5.06
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.06
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?
The IUPAC name of N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine (CID 127038069) is N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine is 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?
The InChIKey is UFTCGRNKZUBROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O/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).
What are the key properties of N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine?
N-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-5-phenyl-1,2,4-oxadiazol-3-amine has a molecular weight of 446.38 g/mol, XLogP of 5.06, 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 is sourced from PubChem (CID 127038069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).